Thales Kronenberger

Bend and Snap: Computationally Exploring the Helix Bias for Classifying Abl Kinase Allosteric Modulators

Leite, Pedro Tenório TF; Fernandes, Philipe O; Martins, Diego M; Almeida, Rafael Lopes; Pöhner, Ina; Moraes, Adolfo H; Kronenberger, Thales; Maltarollo, Vinícius G, 2026, Journal of chemical information and modeling, 66, 16, 10302–10317. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Capsaicin-Inspired Hydroxamate Hybrids as Selective HDAC6 Inhibitors with Antiproliferative Activity in Hematological Malignancies

Gimenez Borges, Lara; Alves, Thais Nascimento de Oliveira; Vassiliades, Sandra Valeria; Carlos, Jorge Antonio Elias Godoy; Waitman, Karoline de Barros; Hilscher, Sebastian; Schutkowski, Mike; Sippl, Wolfgang; Tavares, Maurício Temotheo; Toledo, Monica Franco Zannini Junqueira; Costa-Lotufo, Letícia Veras; Kronenberger, Thales; Machado-Neto, João Agostinho; Parise-Filho, Roberto, 2026, ACS omega, 11, 5, 8415-8430. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Identification of an N-methylpyrazole derivative as a selective inhibitor of breast cancer resistance protein (BCRP/ABCG2)

Siridó, Andrezza Braiane Ferreira; Gomes de Oliveira, Arthur Henrique; Poletto, Julia; Kronenberger, Thales; Rego, Fabiane Gomes de Moraes; Picheth, Geraldo; Le Borgne, Marc; Boumendjel, Ahcène; Rosa, Fernanda Andreia; Valdameri, Glaucio; Moure, Vivian Rotuno, 2026, Archives of biochemistry and biophysics, 779, 110761. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Identification of the Acetamide-Chalcone Derivative That Selectively Inhibits ABCG2 Transport Activity

Gomes de Oliveira, Arthur Henrique; Ducas, Eli Silveira Alves; Kronenberger, Thales; Sousa, Jean Carlos Pereira; Ruginsk, Bruna Estelita; Goda, Katalin; Rego, Fabiane Gomes de Moraes; Picheth, Geraldo; Moure, Vivian Rotuno; Gonçalves, Pablo José; Valdameri, Glaucio, 2026, ACS omega, 11, 37, 56373–56383. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Inhibitors Targeting SARS‐CoV‐2 Papain‐Like Protease: Screening, Design, Synthesis, and Biological Evaluation

Iuga, Elena‐Oriana; Gone, Nilu; de Godoy, Mariana Ortiz; Verissimo, Gabriel Correa; de Jesus Agostinetto, Giovanna; Urich, Liam; Krüger, Nadine; Kronenberger, Thales; Guido, Rafael Victorio Carvalho; O’Donoghue, Anthony J; Laufer, Stefan A; Pillaiyar, Thanigaimalai, 2026, Chemmedchem, 21, 9, e202600007. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Machine Learning Classification Models for the Design of Novel Nitroimidazole Derivatives with Anti-Trichomonas vaginalis Activity

Verissimo, Gabriel Correa; Antoniassi, Anand Miranda; Rezende, Laura Goncalves; Lamego, Victor Rocha; dos Santos, Wanderleya Toledo; de Paula, Ana Claudia Chagas; Jaeger, Lauren Hubert; Kronenberger, Thales; de Oliveira, Renata Barbosa; Maltarollo, Vinicius Goncalves, 2026, ACS omega, 11, 30, 45515-45527. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Repositioning HDAC Inhibitors for Glioma Treatment: Synthesis and Biological Evaluation

Furtado, Luciana Costa; Waitman, Karoline de Barros; Silva, Nuno ATF; Gouvea, Leticia Marcelino; Kronenberger, Thales; Toledo, Mônica Franco Zannini Junqueira; Ferreira, Elthon Gois; Machado-Neto, João Agostinho; Kruyt, Frank A E; Parise Filho, Roberto; Costa-Lotufo, Letícia V, 2026, ACS omega, 11, 6, 10104-10120. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Repurposing 6-Anilinopurine Derivatives ThatExhibit PfHDAC1 Inhibition and Antimalarial Activity against Asexualand Sexual Stages of

Dias, Barbara K. M.; Maiolini, Pedro N.; Santos, Natacha Diesca; Waitman, Karoline B.; Tavares, Mauricio T.; Verotti, Joao P. F.; Toledo, Monica F. Z. J.; Kronenberger, Thales; Parise-Filho, Roberto; Garcia, Celia R. S., 2026, ACS omega, 11, 28, 41385-41395. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Riding toward Selectivity: Optimization of Covalent7-Azaindole-Based BMX Kinase Inhibitors

Liang, Xiaojun Julia; Albertini, Claudia; Kronenberger, Thales; Shevchenko, Ekaterina; Rasch, Alexander; Berger, Benedict-Tilman; Schwalm, Martin; Berger, Lena Marie; Krämer, Andreas; Serafim, Ricardo A M; Forster, Michael; Chaikuad, Apirat; Bolognesi, Maria Laura; Müller, Susanne; Poso, Antti; Laufer, Stefan; Knapp, Stefan; Gehringer, Matthias, 2026, Journal of medicinal chemistry, 69, 14, 17416-17447. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Sodium-Dependent Multivitamin Transporter Facilitates Brain and Neuronal Uptake of a Creatine Analogue

Králová, Adéla; Kuorikoski, Ville; Anamea, Landry; Tampio, Janne; Tonduru, Arun Kumar; Cui, Hengjing; Leinonen, Henri; Rysä, Jaana; Poso, Antti; Terasaki, Tetsuya; Jalkanen, Aaro; Kronenberger, Thales; Huttunen, Kristiina M., 2026, Acs chemical neuroscience, [Epub ahead of print 17 Sep 2026], 1-17. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

The metabolome of an E. coli CRISPRi library identifies benefits of minimal metabolite levels and targets for engineering

Rapp, Johanna; Verhülsdonk, Andreas; Garcke, Anton; Stadelmann, Amelie; Farke, Niklas; Troßmann, Felicia; Kronenberger, Thales; Alvarado, Alejandra; Petras, Daniel; Link, Hannes, 2026, Cell systems, 17, 4, 101518. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Underexplored Ligand-Binding Features of FabI From Staphylococcus aureus and Escherichia coli: A Comparative Pharmacophoric Modeling and Surface Mapping Approach

Leite, Pedro Tenorio T F; Ocarino, Lucas H S; Verissimo, Gabriel C; Fernandes, Philipe O; Pereira, Dara Fernanda; Oliveira, Fernanda Kelly M e; Marban-Gonzalez, Alberto; Medina-Franco, Jose L; Serafim, Mateus Sa M; Kronenberger, Thales; Maltarollo, Vinicius G, 2026, Chemmedchem, 21, 15, e70410. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

A Twist of Fate: The Helix–Turn–Helix Motif in Pseudomonas aeruginosa ExsA Can Allosterically Stabilize the Ligand-Binding Domain

Medarametla, Prasanthi; Greenhalgh, Jack Calum; Pöhner, Ina; Welch, Martin; Poso, Antti; Kronenberger, Thales; Rahman, Taufiq, 2025, Journal of chemical information and modeling, 65, 22, 12448-12463. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

A twist in the tale: shifting from covalent targeting of a tyrosine in JAK3 to a lysine in MK2

Hillebrand, Laura; Wang, Guiqun; Rasch, Alexander; Masberg, Benedikt; Chaikuad, Apirat; Kronenberger, Thales; Günther, Ellen; Forster, Michael; Poso, Antti; Lämmerhofer, Michael; Laufer, Stefan A.; Knapp, Stefan; Gehringer, Matthias, 2025, RSC medicinal chemistry, 16, 10, 4906-4919. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Activation of steroid hormone receptors by metabolism-disrupting chemicals

Pitkänen, Sini; Niskanen, Jonna; Mysore, Raghavendra; Niskanen, Einari A; Palvimo, Jorma J; Pijnenburg, Dirk; van Beuningen, Rinie; Rashidian, Azam; Kronenberger, Thales; Poso, Antti; Levonen, Anna-Liisa; Küblbeck, Jenni; Honkakoski, Paavo, 2025, Toxicology and applied pharmacology, 499, 117335. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Continuous exchange of an inner-membrane ring component is required for assembly and function of the type III secretion system

Brianceau, Corentin; Wimmi, Stephan; Kronenberger, Thales; Diepold, Andreas, 2025, Nature communications, 16, 1, 9889. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Design, Synthesis, and Unprecedented Interactions of Covalent Dipeptide-Based Inhibitors of SARS-CoV-2 Main Protease and Its Variants Displaying Potent Antiviral Activity

Flury, Philipp; Krüger, Nadine; Sylvester, Katharina; Breidenbach, Julian; Al Hamwi, Ghazl; Qiao, Jingxin; Chen, Yan; Rocha, Cheila; Serafim, Mateus Sá Magalhães; Barbosa da Silva, Elany; Pöhlmann, Stefan; Poso, Antti; Kronenberger, Thales; Rox, Katharina; O’Donoghue, Anthony J.; Yang, Shengyong; Sträter, Norbert; Gütschow, Michael; Laufer, Stefan A.; Müller, Christa E.; Pillaiyar, Thanigaimalai, 2025, Journal of medicinal chemistry, 68, 3, 3626-3652. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors

Oliveira, Fernanda Kelly Marcelino e; Murta Rezende Moraes Ribeiro, Beatriz; Goncalves de Oliveira, Ellen; Mol Sena Andrade Verzola, Marina; Kronenberger, Thales; Goncalves Maltarollo, Vinicius; Alves, Ricardo Jose; Barbosa de Oliveira, Renata; Salgado Ferreira, Rafaela; Santos Abrahao, Jonatas; Sa Magalhaes Serafim, Mateus, 2025, Future pharmacology, 5, 1, 9. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Discovery of benzyl carbamate inhibitors of coronavirus M <sup>pro</sup> enzymes from a legacy collection of cysteine protease inhibitors

Sá Magalhães Serafim, Mateus; Kronenberger, Thales; Francisco, Karol R.; de Sousa Reis, Erik Vinicius; Gonçalves de Oliveira, Ellen; Marcelino e Oliveira, Fernanda Kelly; Serraglio Fortes, Isadora; Maciel Fernandes, Thaís Helena; Barbosa da Silva, Elany; Fajtova, Pavla; Skinner, Danielle E.; Syed, Rafay O; Lage de Siqueira-Neto, Jair; Poso, Antti; Fernandes Mota, Bruno Eduardo; Alves Coelho-dos-Reis, Jordana Grazziela; Santos Abrahão, Jônatas; Gonçalves Maltarollo, Vinícius; O’Donoghue, Anthony, 2025, Journal of enzyme inhibition and medicinal chemistry, 40, 1, 1-24. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Discovery of synthetic small molecules targeting the central regulator of <i>Salmonella</i> pathogenicity

Boudrioua, Abdelhakim; Joiner, Joe D.; Grin, Iwan; Kronenberger, Thales; Korotkov, Vadim S.; Steinchen, Wieland; Kohler, Alexander; Schminke, Sophie; Schulte, Julia-Christina; Pietsch, Michael; Naini, Arun; Kalverkamp, Simon; Hotop, Sven-Kevin; Coyle, Travis; Piselli, Claudio; Coles, Murray; Rox, Katharina; Marschal, Matthias; Bange, Gert; Flieger, Antje; Poso, Antti; Brönstrup, Mark; Hartmann, Marcus D.; Wagner, Samuel, 2025, Science advances, 11, 15, 1-23. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Dona Flor and her two husbands: Discovery of novel HDAC6/AKT2 inhibitors for myeloid cancer treatment

Waitman, Karoline B; Martin, Holli-Joi; Carlos, Jorge AEG.; Braga, Rodolpho C; Souza, Vinícius AM; Melo-Filho, Cleber C; Hilscher, Sebastian; Toledo, Mônica FZJ; Tavares, Maurício T; Costa-Lotufo, Letícia V; Machado-Neto, João A; Schutkowski, Mike; Sippl, Wolfgang; Kronenberger, Thales; Alves, Vinicius M; Parise-Filho, Roberto; Muratov, Eugene N, 2025, Computers in biology and medicine, 197, Part A, 110990. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

First-in-class ultralong-target-residence-time p38α inhibitors as a mitosis-targeted therapy for colorectal cancer

Rudalska, Ramona; Harbig, Jule; Forster, Michael; Woelffing, Pascal; Esposito, Aylin; Kudolo, Mark; Botezatu, Adelina; Haller, Vanessa; Janssen, Nicole; Holzmayer, Samuel; Nahidino, Philipp; Trompak, Omelyan; Pantsar, Tatu; Kronenberger, Thales; Yurttas, Can; Rist, Elke; Weber, Alexander N R; Dahlke, Marc H; Ott, German; Koenigsrainer, Alfred; Rothbauer, Ulrich; Maerklin, Melanie; Muerdter, Thomas; Schwab, Matthias; Singer, Stephan; Zender, Lars; Laufer, Stefan; Dauch, Daniel, 2025, Nature cancer, 6, 2, 259-277. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Look What You Made Me Do: Discerning Feature for Classification of Endocrine-Disrupting Chemical Binding to Steroid Hormone Receptors

Rashidian, Azam; Pitkänen, Sini; Maltarollo, Vinicius Goncalves; Schoppmeier, Ulrich; Shevchenko, Ekaterina; Medarametla, Prasanthi; Poso, Antti; Küblbeck, Jenni; Honkakoski, Paavo; Kronenberger, Thales, 2025, Journal of chemical information and modeling, 65, 8, 4148-4162. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

New players from the old chalcone scaffold: Synthesis, identification, and characterization of new potent ABCG2 inhibitors

Ruginsk, Bruna Estelita; Zattoni, Ingrid Fatima; Gomes De Oliveira, Arthur Henrique; Zanzarini, Isadora da Silva; de Moraes Rego, Fabiane Gomes; Picheth, Geraldo; Poso, Antti; Kronenberger, Thales; Goda, Katalin; Moure, Vivian Rotuno; Boumendjel, Ahcène; Valdameri, Glaucio, 2025, European journal of medicinal chemistry, 299, 118077. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Ouratein D, a Biflavanone From Ouratea spectabilis, Alleviates Betacoronavirus Infection by Mitigating Inflammation, Lung Damage and Viral Replication

Monteiro, Adelson Héric A.; Freitas, Kátia M.; Montuori‐Andrade, Ana Clara M.; de Lima, Erick Bryan Sousa; Carvalho, Antônio Felipe S.; Cardoso, Camila; Lara, Edvaldo S.; Oliveira, Leonardo Camilo; Zaidan, Isabella; da Santos, Felipe Rocha Silva; Resende, Filipe; Souza‐Costa, Luiz Pedro; Queiroz‐Junior, Celso M.; Chaves, Ian de Meira; Nóbrega, Natália R. C.; Rabelo, Maria Beatriz O.; Rocha, Marina P.; Campana, Priscilla R. V.; Pádua, Rodrigo M.; Ferreira, Rafaela S.; Barreto, Luiza V.; Kronenber, 2025, Phytotherapy research, 39, 5, 2180-2196. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity

Wang, Meng; Medarametla, Prasanthi; Kronenberger, Thales; Deingruber, Tomas; Brear, Paul; Figueroa, Wendy; Ho, Pok-Man; Krueger, Thomas; Pearce, James C.; Poso, Antti; Wakefield, James G.; Spring, David R.; Welch, Martin, 2025, Nature communications, 16, 1, 2334. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Tetrahydroquinoline/4,5-dihydroisoxazoline derivatives counteract multidrug resistance in cancer cells by inhibiting P-glycoprotein (ABCB1)-mediated transport

Hembecker, Marina; Kita, Diogo Henrique; Rashidian, Azam; Vesga, Luis C.; Ruginsk, Bruna Estelita; Romero Bohórquez, Arnold R.; Mendez-Sanchez, Stelia Carolina; Maltarollo, Vinicius Goncalves; de Moraes Rego, Fabiane Gomes; Picheth, Geraldo; Poso, Antti; Goda, Katalin; Ambudkar, Suresh V.; Moure, Vivian Rotuno; Kronenberger, Thales; Valdameri, Glaucio, 2025, Biochimica et biophysica acta: general subjects, 1870, 2, 130894. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Tetrahydroquinoline/4,5-dihydroisoxazoline hybrids counteracts multidrug resistance by inhibiting MRP1-mediated drug efflux

da Silva Pereira, Giovana; Vesga, Luis C.; Scheiffer, Gustavo; Zattoni, Ingrid Fatima; Ruginsk, Bruna Estelita; Bernal, Cristian C.; Romero Bohórquez, Arnold R.; Mendez-Sanchez, Stelia Carolina; Rashidian, Azam; Poso, Antti; Gomes de Moraes Rego, Fabiane; Picheth, Geraldo; Moure, Vivian Rotuno; Kronenberger, Thales; Valdameri, Glaucio, 2025, Biochemical and biophysical research communications, 774, 152074. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

The human microbiome-derived antimicrobial lugdunin self-regulates its biosynthesis by a feed-forward mechanism

Reetz, Leonie; Schulze, Lukas; Kronenberger, Thales; Selim, Khaled A.; Schaefle, Timm; Dema, Taulant; Zipperer, Alexander; Mößner, Jens; Poso, Antti; Grond, Stephanie; Peschel, Andreas; Krismer, Bernhard, 2025, Mbio, 16, 4, e03571-24. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

The hypolipidemic effect of MI-883, the combined CAR agonist/ PXR antagonist, in diet-induced hypercholesterolemia model

Dusek, Jan; Mejdrová, Ivana; Dohnalová, Klára; Smutny, Tomas; Chalupsky, Karel; Krutakova, Maria; Skoda, Josef; Rashidian, Azam; Pavkova, Ivona; Škach, Kryštof; Hricová, Jana; Chocholouskova, Michaela; Smutna, Lucie; Kamaraj, Rajamanikkam; Hroch, Miloš; Leníček, Martin; Mičuda, Stanislav; Pijnenburg, Dirk; van Beuningen, Rinie; Holčapek, Michal; Vítek, Libor; Ingelman-Sundberg, Magnus; Burk, Oliver; Kronenberger, Thales; Nencka, Radim; Pavek, Petr, 2025, Nature communications, 16, 1, 1418. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Uncovering α-Selectivity for Liver X Receptor Agonists for Lipotoxic Cancer Therapies

Galvez B. Pedreira, Júlia; Woelffing, Pascal; Schwarz, Moritz; Ebner, Simon; Rudalska, Ramona; Masberg, Benedikt; Esposito, Aylin; Rashidian, Azam; Schevchenko, Ekaterina; Smutna, Lucie; Pavek, Petr; Kublbeck, Jenni; Kronenberger, Thales; Zender, Lars; Lämmerhofer, Michael; Dauch, Daniel; Laufer, Stefan A, 2025, Journal of medicinal chemistry, 68, 7, 7180-7196. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Unveiling the substrate specificity of the ABC transporter Tba and its role in glycopeptide biosynthesis

Gericke, Nicola; Beqaj, Dardan; Kronenberger, Thales; Kulik, Andreas; Gavriilidou, Athina; Franz-Wachtel, Mirita; Schoppmeier, Ulrich; Harbig, Theresa; Rapp, Johanna; Grin, Iwan; Ziemert, Nadine; Link, Hannes; Nieselt, Kay; Macek, Boris; Wohlleben, Wolfgang; Stegmann, Evi; Wagner, Samuel, 2025, iScience, 28, 4, 112135. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach

Serafim, Mateus Sá Magalhães; Kronenberger, Thales; Rocha, Rafael Eduardo Oliveira; Rosa, Amanda Del Rio Abreu; Mello, Thaysa Lara Gonçalves; Poso, Antti; Ferreira, Rafaela Salgado; Abrahão, Jonatas Santos; Kroon, Erna Geessien; Mota, Bruno Eduardo Fernandes; Maltarollo, Vinícius Gonçalves, 2024, Journal of chemical information and modeling, 64, 2, 393-411. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Beyond the MEP Pathway: A novel kinase required for prenol utilization by malaria parasites

Crispim, Marcell; Verdaguer, Ignasi Bofill; Hernández, Agustín; Kronenberger, Thales; Fenollar, Àngel; Yamaguchi, Lydia Fumiko; Alberione, María Pía; Ramirez, Miriam; de Oliveira, Sandra Souza; Katzin, Alejandro Miguel; Izquierdo, Luis, 2024, PLoS pathogens, 20, 1, e1011557. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Carmaphycin B-Based Proteasome Inhibitors to Treat Human African Trypanosomiasis: Structure–Activity Relationship and In Vivo Efficacy

Liu, Lawrence J; Francisco, Karol R; Sun, Yujie Uli; Serafim, Mateus Sá Magalhães; Amarasinghe, Dilini K; Teixeira, Thaiz R; Lucero, Bobby; Kronenberger, Thales; Elsayed, Waad; Elwakeel, Hala; Al-Hindy, Momen; Almaliti, Jehad; Gerwick, William H; O’Donoghue, Anthony J; Caffrey, Conor R, 2024, ACS infectious diseases, 10, 12, 4182-4193. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Cathepsin-Targeting SARS-CoV-2 Inhibitors: Design, Synthesis, and Biological Activity

Flury, Philipp; Breidenbach, Julian; Krüger, Nadine; Voget, Rabea; Schäkel, Laura; Si, Yaoyao; Krasniqi, Vesa; Calistri, Sara; Olfert, Matthias; Sylvester, Katharina; Rocha, Cheila; Ditzinger, Raphael; Rasch, Alexander; Pöhlmann, Stefan; Kronenberger, Thales; Poso, Antti; Rox, Katharina; Laufer, Stefan A; Müller, Christa E; Gütschow, Michael; Pillaiyar, Thanigaimalai, 2024, ACS pharmacology & translational science, 7, 2, 493-514. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Development of Selective Pyrido[2,3-d]pyrimidin-7(8H)-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors

Rak, Marcel; Menge, Amelie; Tesch, Roberta; Berger, Lena M; Balourdas, Dimitrios-Ilias; Shevchenko, Ekaterina; Kramer, Andreas; Elson, Lewis; Berger, Benedict-Tilman; Abdi, Ismahan; Wahl, Laurenz M; Poso, Antti; Kaiser, Astrid; Hanke, Thomas; Kronenberger, Thales; Joerger, Andreas C; Muller, Susanne; Knapp, Stefan, 2024, Journal of medicinal chemistry, 67, 5, 3813-3842. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Filling the Blank Space: Branched 4-Nonylphenol Isomers Are Responsible for Robust Constitutive Androstane Receptor (CAR) Activation by Nonylphenol

Rashidian, Azam; Dusek, Jan; Drastik, Martin; Smutna, Lucie; Fritsche, Kristin; Braeuning, Albert; Pijnenburg, Dirk; van Beuningen, Rinie; Honkakoski, Paavo; Poso, Antti; Kronenberger, Thales; Pavek, Petr, 2024, Environmental science and technology, 58, 16, 6913-6923. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Halogen Bonding on Water─A Drop in the Ocean?

Engelhardt, Marc U.; Zimmermann, Markus O.; Dammann, Marcel; Stahlecker, Jason; Poso, Antti; Kronenberger, Thales; Kunick, Conrad; Stehle, Thilo; Boeckler, Frank M., 2024, Journal of chemical theory and computation, 20, 23, 10716-10730. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus

Fernandes, Philipe Oliveira; Dias, Anna Letícia Teotonio; dos Santos Júnior, Valtair Severino; Sá Magalhães Serafim, Mateus; Sousa, Yamara Viana; Monteiro, Gustavo Claro; Coutinho, Isabel Duarte; Valli, Marilia; Verzola, Marina Mol Sena Andrade; Ottoni, Flaviano Melo; Pádua, Rodrigo Maia de; Oda, Fernando Bombarda; dos Santos, André Gonzaga; Andricopulo, Adriano Defini; da Silva Bolzani, Vanderlan; Mota, Bruno Eduardo Fernandes; Alves, Ricardo José; de Oliveira, Renata Barbosa; Kronenberger, Tha, 2024, Journal of chemical information and modeling, 64, 6, 1932-1944. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Synthesis, design, and optimization of a potent and selective series of pyridylpiperazines as promising antimalarial agents

da Silva Oliveira, Douglas Davison; Paz, Franciarli; Brito, Nícolas Peterson Ferreira; Krüger, Arne; Martinho, Ana Clara Cassiano; Lapierre, Thibault Joseph William Jacques Dit; de Oliveira Souza, Felipe; Maltarollo, Vinícius G; Kronenberger, Thales; Mendes, Marina Sena; Nonato, Maria Cristina; Pilau, Eduardo Jorge; Wrenger, Carsten; Wunderlich, Gerhard; Rezende Júnior, Celso de Oliveira, 2024, European journal of medicinal chemistry, 275, 116621. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Synthetic Curcumin Analogues Present Antiflavivirus Activity In Vitro with Potential Multiflavivirus Activity from a Thiazolylhydrazone Moiety

Serafim, Mateus Sa Magalhaes; Kronenberger, Thales; de Oliveira, Renata Barbosa; Kroon, Erna Geessien; Abrahao, Jonatas Santos; Mota, Bruno Eduardo Fernandes; Maltarollo, Vinicius Goncalves, 2024, Future pharmacology, 3, 2, 364-378. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Targeting Lewy body dementia with neflamapimod‐rasagiline hybrids

Albertini, Claudia; Petralla, Sabrina; Massenzio, Francesca; Monti, Barbara; Rizzardi, Nicola; Bergamini, Christian; Uliassi, Elisa; Borges, Fernanda; Chavarria, Daniel; Fricker, Gert; Goettert, Marcia; Kronenberger, Thales; Gehringer, Matthias; Laufer, Stefan; Bolognesi, Maria L, 2024, Archiv der pharmazie, 357, 6, 2300525. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors

Tavares, Maurício T; Krüger, Arne; Yan, Sun L Rei; Waitman, Karoline B; Gomes, Vinícius M; de Oliveira, Daffiny Sumam; Paz, Franciarli; Hilscher, Sebastian; Schutkowski, Mike; Sippl, Wolfgang; Ruiz, Claudia; Toledo, Mônica F Z J; Hassimotto, Neuza M A; Machado-Neto, João A; Poso, Antti; Cameron, Michael D; Bannister, Thomas D; Palmisano, Giuseppe; Wrenger, Carsten; Kronenberger, Thales; Parise-Filho, Roberto, 2023, Scientific reports, 13, 1, 21006. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

COVID-19 therapeutics: Small-molecule drug development targeting SARS-CoV-2 main protease

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Characterization of Potent ABCG2 Inhibitor Derived from Chromone: From the Mechanism of Inhibition to Human Extracellular Vesicles for Drug Delivery

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Design and Optimization of Novel Benzimidazole- and Imidazo[4,5-b]pyridine-Based ATM Kinase Inhibitors with Subnanomolar Activities

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Development of Ligands for the Super Conserved Orphan G Protein-Coupled Receptor GPR27 with Improved Efficacy and Potency

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Discovery of Lead 2-Thiazolylhydrazones with Broad-Spectrum and Potent Antifungal Activity

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Discovery of Novel Human Constitutive Androstane Receptor Agonists with the Imidazo[1,2-a]pyridine Structure

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Extracellular vesicles of trypomastigotes of Trypanosoma cruzi induce changes in ubiquitin-related processes, cell-signaling pathways and apoptosis

Cornet-Gomez, Alberto; Retana Moreira, Lissette; Kronenberger, Thales; Osuna, Antonio, 2023, Scientific reports, 13, 1, 7618. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

HDAC specificity and kinase off-targeting by purine-benzohydroxamate anti-hematological tumor agents

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HilE represses the activity of the Salmonella virulence regulator HilD via a mechanism distinct from that of intestinal long-chain fatty acids

Joiner, Joe D; Steinchen, Wieland; Mozer, Nick; Kronenberger, Thales; Bange, Gert; Poso, Antti; Wagner, Samuel; Hartmann, Marcus D, 2023, Journal of biological chemistry, 299, 12, 105387. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Isolation and Characterization of the Arapaima gigas Growth Hormone (ag-GH) cDNA and Three-Dimensional Modeling of This Hormone in Comparison with the Human Hormone (hGH)

Lima, Eliana Rosa; Freire, Renan Passos; Suzuki, Miriam Fussae; Oliveira, João Ezequiel; Yosidaki, Vanessa Luna; Peroni, Cibele Nunes; Sevilhano, Thaís; Zorzeto, Moisés; Torati, Lucas Simon; Soares, Carlos Roberto Jorge; Lima, Igor Daniel de Miranda; Kronenberger, Thales; Maltarollo, Vinicius Gonçalves; Bartolini, Paolo, 2023, Biomolecules, 13, 1, 158. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily

Rak, Marcel; Tesch, Roberta; Berger, Lena M; Shevchenko, Ekaterina; Raab, Monika; Tjaden, Amelie; Zhubi, Rezart; Balourdas, Dimitrios-Ilias; Joerger, Andreas C; Poso, Antti; Krämer, Andreas; Elson, Lewis; Lučić, Aleksandar; Kronenberger, Thales; Hanke, Thomas; Strebhardt, Klaus; Sanhaji, Mourad; Knapp, Stefan, 2023, European journal of medicinal chemistry, 254, 115347. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Sodium-Dependent Neutral Amino Acid Transporter 2 Can Serve as a Tertiary Carrier for l -Type Amino Acid Transporter 1-Utilizing Prodrugs

Huttunen, Johanna; Kronenberger, Thales; Montaser, Ahmed B.; Králová, Adéla; Terasaki, Tetsuya; Poso, Antti; Huttunen, Kristiina M., 2023, Molecular pharmaceutics, 20, 2, 1331-1346. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Structural and molecular characterization of lopinavir and ivermectin as breast cancer resistance protein (BCRP/ABCG2) inhibitors

Dutra, Julia de Paula; Scheiffer, Gustavo; Kronenberger, Thales; Gomes, Lucas Julian Cruz; Zanzarini, Isadora; dos Santos, Kelly Karoline; Tonduru, Arun K.; Poso, Antti; Rego, Fabiane Gomes de Moraes; Picheth, Geraldo; Valdameri, Glaucio; Moure, Vivian Rotuno, 2023, Excli journal, 22, 1155-1172. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors

Maltarollo, Vinicius Goncalves; da Silva, Elany Barbosa; Kronenberger, Thales; Andrade, Marina Mol Sena; Marques, Gabriel V. de Lima; Oliveira, Nereu J. Candido; Santos, Lucianna H.; Rezende Junior, Celso de Oliveira; Martinho, Ana C. Cassiano; Skinner, Danielle; Fajtova, Pavla; Fernandes, Thais H.; dos Santos, Eduardo da Silveira; Gazolla, Poliana A. Rodrigues; de Souza, Ana P. Martins; da Silva, Milene Lopes; dos Santos, Fabiola S.; Lavorato, Stefania N.; Bretas, Ana C. Oliveira; Carvalho, Dio, 2023, Future medicinal chemistry, 15, 11, 959-985. B1 Kirjoitus tieteellisessä aikakauslehdessä

Targeting Glial Cells by Organic Anion-Transporting Polypeptide 1C1 (OATP1C1)-Utilizing l-Thyroxine-Derived Prodrugs

Tonduru, Arun Kumar; Maljaei, Seyed Hamed; Adla, Santosh Kumar; Anamea, Landry; Tampio, Janne; Králová, Adéla; Jalkanen, Aaro J; Espada, Catarina; Santos, Inês Falcato; Montaser, Ahmed B; Rautio, Jarkko; Kronenberger, Thales; Poso, Antti; Huttunen, Kristiina M, 2023, Journal of medicinal chemistry, 66, 22, 15094-15114. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Trypanosoma cruzi Sirtuin 2 as a Relevant Druggable Target: New Inhibitors Developed by Computer-Aided Drug Design

Ferreira, Glaucio Monteiro; Kronenberger, Thales; Maltarollo, Vinicius Gonçalves; Poso, Antti; de Moura Gatti, Fernando; Almeida, Vitor Medeiros; Marana, Sandro Roberto; Lopes, Carla Duque; Tezuka, Daiane Yukie; de Albuquerque, Sérgio; da Silva Emery, Flavio; Trossini, Gustavo Henrique Goulart, 2023, Pharmaceuticals, 16, 3, 428. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes

Tonduru, Arun Kumar; Adla, Santosh Kumar; Huttunen, Kristiina M.; Kronenberger, Thales; Poso, Antti, 2022, Molecules, 27, 23, 8531. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern

Veríssimo, Gabriel C.; Serafim, Mateus Sá M.; Kronenberger, Thales; Ferreira, Rafaela S.; Honorio, Kathia M.; Maltarollo, Vinícius G, 2022, Expert opinion on drug discovery, 17, 9, 929-947. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity

Dimitrov, Teodor; Anli, Cetin; Moschopoulou, Athina Anastasia; Kronenberger, Thales; Kudolo, Mark; Geibel, Christian; Schwalm, Martin Peter; Knapp, Stefan; Zender, Lars; Forster, Michael; Laufer, Stefan, 2022, European journal of medicinal chemistry, 235, 114234. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels

Maltarollo, Vinicius Gonçalves; Shevchenko, Ekaterina; Lima, Igor Daniel de Miranda; Cino, Elio A; Ferreira, Glaucio Monteiro; Poso, Antti; Kronenberger, Thales, 2022, Journal of chemical information and modeling, 66, 22, 5746-5761. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Inhibitor induced conformational changes in SARS-COV-2 papain-like protease

Ferreira, Glaucio Monteiro; Pillaiyar, Thanigaimalai; Hirata, Mario Hiroyuki; Poso, Antti; Kronenberger, Thales, 2022, Scientific reports, 12, 1, 11585. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2

Santos, Lucianna H.; Kronenberger, Thales; Almeida, Renata G.; Silva, Elany B.; Rocha, Rafael E. O.; Oliveira, Joyce C.; Barreto, Luiza V.; Skinner, Danielle; Fajtová, Pavla; Giardini, Miriam A.; Woodworth, Brendon; Bardine, Conner; Lourenço, André L.; Craik, Charles S.; Poso, Antti; Podust, Larissa M.; McKerrow, James H.; Siqueira-Neto, Jair L.; O’Donoghue, Anthony J.; da Silva Júnior, Eufrânio N.; Ferreira, Rafaela S., 2022, Journal of chemical information and modeling, 62, 24, 6553-6573. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

When the two become one: conformational changes in FXR/RXR heterodimers bound to steroidal antagonists

Díaz-Holguín, Alejandro; Rashidian, Azam; Pijnenburg, Dirk; Ferreira, Glaucio Monteiro; Stefela, Alzbeta; Kaspar, Miroslav; Kudova, Eva; Poso, Antti; van Beuningen, Rinie; Pavek, Petr; Kronenberger, Thales, 2022, Chemmedchem, 18, 4, e202200556. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

(E)-7-Ethylidene-lithocholic Acid (7-ELCA) Is a Potent Dual Farnesoid X Receptor (FXR) Antagonist and GPBAR1 Agonist Inhibiting FXR-Induced Gene Expression in Hepatocytes and Stimulating Glucagon-like Peptide-1 Secretion From Enteroendocrine Cells

Stefela, Alzbeta; Kaspar, Miroslav; Drastik, Martin; Kronenberger, Thales; Micuda, Stanislav; Dracinsky, Martin; Klepetarova, Blanka; Kudova, Eva; Pavek, Petr, 2021, Frontiers in pharmacology, 12, 713149. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

A new porphyrin as selective substrate-based inhibitor of breast cancer resistance protein (BCRP/ABCG2)

Zattoni, Ingrid Fatima; Kronenberger, Thales; Kita, Diogo Henrique; Guanaes, Lais Danciguer; Guimarães, Matheus Murmel; de Oliveira Prado, Larissa; Ziasch, Melanie; Vesga, Luis C.; Gomes de Moraes Rego, Fabiane; Picheth, Geraldo; Gonçalves, Marcos Brown; Noseda, Miguel D.; Ducatti, Diogo R.B.; Poso, Antti; Robey, Robert W.; Ambudkar, Suresh V.; Moure, Vivian Rotuno; Gonçalves, Alan Guilherme; Valdameri, Glaucio, 2021, Chemico-biological interactions, 351, 109718. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Conserved salt bridges facilitate assembly of the helical core export apparatus of a Salmonella enterica type III secretion system

Singh, Nidhi; Kronenberger, Thales; Eipper, Andrea; Weichel, Felix; Franz, Mirita; Macek, Boris; Wagner, Samuel, 2021, Journal of molecular biology, 433, 19, 167175. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Ligand Accessibility Insights to the Dengue virus NS3-NS2B Protease Assessed by long-timescale Molecular Dynamics Simulations

Kronenberger, Thales; Sa Magalhaes Serafim, Mateus; Kumar Tonduru, Arun; Goncalves Maltarollo, Vinicius; Poso, Antti, 2021, Chemmedchem, 16, 16, 2524-2534. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Neurosteroids: Structure-Uptake Relationships and Computational Modeling of Organic Anion Transporting Polypeptides (OATP)1A2

Adla, Santosh Kumar; Tonduru, Arun Kumar; Kronenberger, Thales; Kudova, Eva; Poso, Antti; Huttunen, Kristiina M., 2021, Molecules, 26, 18, 5662. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

SARS-COV-2 Mpro conformational changes induced by covalently bound ligands

Ferreira, Glaucio Monteiro; Kronenberger, Thales; Tonduru, Arun Kumar; Hirata, Rosario Dominguez, Crespo; Hirata, Mario Hiroyuki; Poso, Antti, 2021, Journal of biomolecular structure and dynamics, Published online: 13 Sep 2021, 1 - 11. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Structural Characterization of LsrK as a Quorum Sensing Target and a Comparison between X-ray and Homology Models

Medarametla, Prasanthi; Kronenberger, Thales; Laitinen, Tuomo; Poso, Antti, 2021, Journal of chemical information and modeling, 61, 3, 1346-1353. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Structure-activity relationship and mechanistic studies for a series of cinnamyl hydroxamate histone deacetylase inhibitors

Tavares, Maurício Temotheo; de Almeida, Larissa Costa; Kronenberger, Thales; Monteiro Ferreira, Glaucio; Fujii de Divitiis, Thainá; Franco Zannini Junqueira Toledo, Mônica; Mariko Aymoto Hassimotto, Neuza; Agostinho Machado-Neto, João; Veras Costa-Lotufo, Letícia; Parise-Filho, Roberto, 2021, Bioorganic and medicinal chemistry, 35, 116085. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Tetrahydroquinoline/4,5-Dihydroisoxazole Molecular Hybrids as Inhibitors of Breast Cancer Resistance Protein (BCRP/ABCG2)

Vesga, Luis C; Kronenberger, Thales; Tonduru, Arun Kumar; Kita, Diogo Henrique; Zattoni, Ingrid Fatima; Bernal, Cristian Camilo; Bohorquez, Arnold R Romero; Mendez-Sanchez, Stelia Carolina; Ambudkar, Suresh V; Valdameri, Glaucio; Poso, Antti, 2021, Chemmedchem, 16, 17, 2686-2694. A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Tarkenna hakuasi

Bend and Snap: Computationally Exploring the Helix Bias for Classifying Abl Kinase Allosteric Modulators

Capsaicin-Inspired Hydroxamate Hybrids as Selective HDAC6 Inhibitors with Antiproliferative Activity in Hematological Malignancies

Identification of an N-methylpyrazole derivative as a selective inhibitor of breast cancer resistance protein (BCRP/ABCG2)

Identification of the Acetamide-Chalcone Derivative That Selectively Inhibits ABCG2 Transport Activity

Inhibitors Targeting SARS‐CoV‐2 Papain‐Like Protease: Screening, Design, Synthesis, and Biological Evaluation

Machine Learning Classification Models for the Design of Novel Nitroimidazole Derivatives with Anti-Trichomonas vaginalis Activity

Repositioning HDAC Inhibitors for Glioma Treatment: Synthesis and Biological Evaluation

Repurposing 6-Anilinopurine Derivatives ThatExhibit PfHDAC1 Inhibition and Antimalarial Activity against Asexualand Sexual Stages of

Riding toward Selectivity: Optimization of Covalent7-Azaindole-Based BMX Kinase Inhibitors

Sodium-Dependent Multivitamin Transporter Facilitates Brain and Neuronal Uptake of a Creatine Analogue

The metabolome of an E. coli CRISPRi library identifies benefits of minimal metabolite levels and targets for engineering

Underexplored Ligand-Binding Features of FabI From Staphylococcus aureus and Escherichia coli: A Comparative Pharmacophoric Modeling and Surface Mapping Approach

A Twist of Fate: The Helix–Turn–Helix Motif in Pseudomonas aeruginosa ExsA Can Allosterically Stabilize the Ligand-Binding Domain

A twist in the tale: shifting from covalent targeting of a tyrosine in JAK3 to a lysine in MK2

Activation of steroid hormone receptors by metabolism-disrupting chemicals

Continuous exchange of an inner-membrane ring component is required for assembly and function of the type III secretion system

Design, Synthesis, and Unprecedented Interactions of Covalent Dipeptide-Based Inhibitors of SARS-CoV-2 Main Protease and Its Variants Displaying Potent Antiviral Activity

Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors

Discovery of benzyl carbamate inhibitors of coronavirus M <sup>pro</sup> enzymes from a legacy collection of cysteine protease inhibitors

Discovery of synthetic small molecules targeting the central regulator of <i>Salmonella</i> pathogenicity

Dona Flor and her two husbands: Discovery of novel HDAC6/AKT2 inhibitors for myeloid cancer treatment

First-in-class ultralong-target-residence-time p38α inhibitors as a mitosis-targeted therapy for colorectal cancer

Look What You Made Me Do: Discerning Feature for Classification of Endocrine-Disrupting Chemical Binding to Steroid Hormone Receptors

New players from the old chalcone scaffold: Synthesis, identification, and characterization of new potent ABCG2 inhibitors

Ouratein D, a Biflavanone From Ouratea spectabilis, Alleviates Betacoronavirus Infection by Mitigating Inflammation, Lung Damage and Viral Replication

Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity

Tetrahydroquinoline/4,5-dihydroisoxazoline derivatives counteract multidrug resistance in cancer cells by inhibiting P-glycoprotein (ABCB1)-mediated transport

Tetrahydroquinoline/4,5-dihydroisoxazoline hybrids counteracts multidrug resistance by inhibiting MRP1-mediated drug efflux

The human microbiome-derived antimicrobial lugdunin self-regulates its biosynthesis by a feed-forward mechanism

The hypolipidemic effect of MI-883, the combined CAR agonist/ PXR antagonist, in diet-induced hypercholesterolemia model

Uncovering α-Selectivity for Liver X Receptor Agonists for Lipotoxic Cancer Therapies

Unveiling the substrate specificity of the ABC transporter Tba and its role in glycopeptide biosynthesis

Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach

Beyond the MEP Pathway: A novel kinase required for prenol utilization by malaria parasites

Carmaphycin B-Based Proteasome Inhibitors to Treat Human African Trypanosomiasis: Structure–Activity Relationship and In Vivo Efficacy

Cathepsin-Targeting SARS-CoV-2 Inhibitors: Design, Synthesis, and Biological Activity

Development of Selective Pyrido[2,3-d]pyrimidin-7(8H)-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors

Filling the Blank Space: Branched 4-Nonylphenol Isomers Are Responsible for Robust Constitutive Androstane Receptor (CAR) Activation by Nonylphenol

Halogen Bonding on Water─A Drop in the Ocean?

Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus

Synthesis, design, and optimization of a potent and selective series of pyridylpiperazines as promising antimalarial agents

Synthetic Curcumin Analogues Present Antiflavivirus Activity In Vitro with Potential Multiflavivirus Activity from a Thiazolylhydrazone Moiety

Targeting Lewy body dementia with neflamapimod‐rasagiline hybrids

1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors

COVID-19 therapeutics: Small-molecule drug development targeting SARS-CoV-2 main protease

Characterization of Potent ABCG2 Inhibitor Derived from Chromone: From the Mechanism of Inhibition to Human Extracellular Vesicles for Drug Delivery

Design and Optimization of Novel Benzimidazole- and Imidazo[4,5-b]pyridine-Based ATM Kinase Inhibitors with Subnanomolar Activities

Development of Ligands for the Super Conserved Orphan G Protein-Coupled Receptor GPR27 with Improved Efficacy and Potency

Discovery of Lead 2-Thiazolylhydrazones with Broad-Spectrum and Potent Antifungal Activity

Discovery of Novel Human Constitutive Androstane Receptor Agonists with the Imidazo[1,2-a]pyridine Structure

Extracellular vesicles of trypomastigotes of Trypanosoma cruzi induce changes in ubiquitin-related processes, cell-signaling pathways and apoptosis

HDAC specificity and kinase off-targeting by purine-benzohydroxamate anti-hematological tumor agents

HilE represses the activity of the Salmonella virulence regulator HilD via a mechanism distinct from that of intestinal long-chain fatty acids

Isolation and Characterization of the Arapaima gigas Growth Hormone (ag-GH) cDNA and Three-Dimensional Modeling of This Hormone in Comparison with the Human Hormone (hGH)

Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily

Sodium-Dependent Neutral Amino Acid Transporter 2 Can Serve as a Tertiary Carrier for l -Type Amino Acid Transporter 1-Utilizing Prodrugs

Structural and molecular characterization of lopinavir and ivermectin as breast cancer resistance protein (BCRP/ABCG2) inhibitors

Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors

Targeting Glial Cells by Organic Anion-Transporting Polypeptide 1C1 (OATP1C1)-Utilizing l-Thyroxine-Derived Prodrugs

Trypanosoma cruzi Sirtuin 2 as a Relevant Druggable Target: New Inhibitors Developed by Computer-Aided Drug Design

Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes

Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern

Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity

Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels

Inhibitor induced conformational changes in SARS-COV-2 papain-like protease

Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2

When the two become one: conformational changes in FXR/RXR heterodimers bound to steroidal antagonists

(E)-7-Ethylidene-lithocholic Acid (7-ELCA) Is a Potent Dual Farnesoid X Receptor (FXR) Antagonist and GPBAR1 Agonist Inhibiting FXR-Induced Gene Expression in Hepatocytes and Stimulating Glucagon-like Peptide-1 Secretion From Enteroendocrine Cells

A new porphyrin as selective substrate-based inhibitor of breast cancer resistance protein (BCRP/ABCG2)

Conserved salt bridges facilitate assembly of the helical core export apparatus of a Salmonella enterica type III secretion system

Ligand Accessibility Insights to the Dengue virus NS3-NS2B Protease Assessed by long-timescale Molecular Dynamics Simulations

Neurosteroids: Structure-Uptake Relationships and Computational Modeling of Organic Anion Transporting Polypeptides (OATP)1A2

SARS-COV-2 Mpro conformational changes induced by covalently bound ligands

Structural Characterization of LsrK as a Quorum Sensing Target and a Comparison between X-ray and Homology Models

Structure-activity relationship and mechanistic studies for a series of cinnamyl hydroxamate histone deacetylase inhibitors

Tetrahydroquinoline/4,5-Dihydroisoxazole Molecular Hybrids as Inhibitors of Breast Cancer Resistance Protein (BCRP/ABCG2)