Thales Kronenberger

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: 393-411

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:

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: 493-514

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: 3813-3842

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: 6913-6923

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: 1932-1944

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:

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: . 21006

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

Kronenberger, Thales; Laufer, Stefan A; Pillaiyar, Thanigaimalai. 2023. Drug discovery today. 28:

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

Valdameri, Glaucio; Kita, Diogo Henrique; Dutra, Julia de Paula; Gomes, Diego Lima; Tonduru, Arun Kumar; Kronenberger, Thales; Gavinho, Bruno; Rossi, Izadora Volpato; Carvalho, Mariana Mazetto de; Pérès, Basile; Zattoni, Ingrid Fatima; Rego, Fabiane Gomes de Moraes; Picheth, Geraldo; Freitas, Rilton Alves de; Poso, Antti; Ambudkar, Suresh V.; Ramirez, Marcel I.; Boumendjel, Ahcène; Moure, Vivian Rotuno. 2023. Pharmaceutics. 15:

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

Dimitrov, Teodor; Moschopoulou, Athina Anastasia; Seidel, Lennart; Kronenberger, Thales; Kudolo, Mark; Poso, Antti; Geibel, Christian; Wölffing, Pascal; Dauch, Daniel; Zender, Lars; Schollmeyer, Dieter; Bajorath, Jürgen; Forster, Michael; Laufer, Stefan. 2023. Journal of medicinal chemistry. 66: 7304-7330

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

Pillaiyar, Thanigaimalai; Wozniak, Monika; Abboud, Dayana; Rasch, Alexander; Liebing, Aenne-Dorothea; Poso, Antti; Kronenberger, Thales; Stäubert, Claudia; Laufer, Stefan A; Hanson, Julien. 2023. Journal of medicinal chemistry. 66: 17118-17137

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

Oliveira, Nereu Junio Cândido; dos Santos Júnior, Valtair Severino; Pierotte, Isabella Campolina; Leocádio, Victor Augusto Teixeira; Santana, Luiz Felipe de Andrade; Marques, Gabriel Vitor de Lima; Protti, Ícaro Ferrari; Braga, Saulo Fehelberg Pinto; Kohlhoff, Markus; Freitas, Túlio Resende; Sabino, Adriano de Paula; Kronenberger, Thales; Gonçalves, José Eduardo; Johann, Susana; Santos, Daniel A; César, Isabela da Costa; Maltarollo, Vinícius Gonçalves; Oliveira, Renata Barbosa. 2023. Journal of medicinal chemistry. 66: 16628-16645

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

Mejdrová, Ivana; Dušek, Jan; Škach, Kryštof; Stefela, Alžbeta; Skoda, Josef; Chalupský, Karel; Dohnalová, Klára; Pavkova, Ivona; Kronenberger, Thales; Rashidian, Azam; Smutná, Lucie; Duchoslav, Vojtěch; Smutny, Tomas; Pávek, Petr; Nencka, Radim. 2023. Journal of medicinal chemistry. 66: 2422–2456

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: . 7618

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

Waitman, Karoline B.; de Almeida, Larissa C.; Primi, Marina C.; Carlos, Jorge A.E.G.; Ruiz, Claudia; Kronenberger, Thales; Laufer, Stefan; Goettert, Marcia Ines; Poso, Antti; Vassiliades, Sandra V.; de Souza, Vinícius A.M.; Toledo, Mônica F.Z. J.; Hassimotto, Neuza M.A.; Cameron, Michael D.; Bannister, Thomas D.; Costa-Lotufo, Letícia V.; Machado-Neto, João A.; Tavares, Maurício T.; Parise-Filho, Roberto. 2023. European journal of medicinal chemistry. 2024; 263:

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:

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:

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:

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: 1331-1346

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

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: 959-985

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: 15094-15114

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:

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:

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: 929-947

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:

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: 5746-5761

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: . 11585

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: 6553-6573

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. 2023; 18:

(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

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

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: 167175

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: 2524-2534

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: 5662

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

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: 1346-1353

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

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: 2686-2694

Tarkenna hakuasi

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

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

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

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)