Arun Tonduru - UEFConnect

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computational chemistry drug design machine learning molecular modeling transporters

Publications

13/13 items

Computational exploration of OATP substrate binding and transport dynamics
Tonduru, Arun Kumar, 2025, Publications of the University of Eastern Finland. Dissertations in Health Sciences. G5 Doctoral dissertation (article)
Melanin-Binding-Based Discovery of Topically Instilled Carbonic Anhydrase Inhibitors for Targeted Delivery and Prolonged Action in the Eye
Valtari, Annika; Kalinin, Stanislav; Jäntti, Janika; Vanhanen, Pekka; Martina, Hanzlikova; Arun, Tonduru; Katja, Stenberg; Tapani, Viitala; Vellonen, Kati-Sisko; Toropainen, Elisa; Ruponen, Marika; Urtti, Arto, 2025, Molecular pharmaceutics, 22, 2, 721-732. A1 Journal article (refereed), original research
Stoichiometric transport of estrone 3-sulfate among genetic variants of OATP1A2 and OATP2B1 and structural analysis by molecular dynamics simulation: Impairment of gating mechanism in the unstable inward-open conformation of OATP2B1 (Asp215Val) significantly suppress the transport activity
Akiyoshi, Takeshi; Tonduru, Arun Kumar; Kataoka, Hiroki; Morita, Tokio; Yajima, Kodai; Imaoka, Ayuko; Katayama, Kazuhiro; Medarametla, Prasanthi; Uchida, Yasuo; Poso, Antti; Ohtani, Hisakazu; Terasaki, Tetsuya, 2025, Drug metabolism and disposition, 53, 12, 100198. A1 Journal article (refereed), original research
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, 4, 1259. A1 Journal article (refereed), original research
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 Journal article (refereed), original research
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 Journal article (refereed), original research
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 Journal article (refereed), original research
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 Journal article (refereed), original research
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 Journal article (refereed), original research
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 Journal article (refereed), original research
SARS-CoV-2--host proteome interactions for antiviral drug discovery
Liu, Xiaonan; Huuskonen, Sini; Laitinen, Tuomo; Redchuk, Taras; Bogacheva, Mariia; Salokas, Kari; Pöhner, Ina; Öhman, Tiina; Tonduru, Arun Kumar; Hassinen, Antti; Gawriyski, Lisa; Keskitalo, Salla; Vartiainen, Maria K.; Pietiäinen, Vilja; Poso, Antti; Varjosalo, Markku, 2021, Molecular systems biology, 17, 11, e10396. A1 Journal article (refereed), original research
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 Journal article (refereed), original research
Evaluation of FASN inhibitors by a versatile toolkit reveals differences in pharmacology between human and rodent FASN preparations and in antiproliferative efficacy in vitro vs. in situ in human cancer cells
Singha, Prosanta; Mäklin, Kiira; Vihavainen, Taina; Laitinen, Tuomo; Nevalainen, Tapio; Patil, Mahadeo; Tonduru, Arun; Poso, Antti; Laitinen, Jarmo; Savinainen, Juha, 2020, European journal of pharmaceutical sciences, 149, 105321. A1 Journal article (refereed), original research