Arun Tonduru - UEFConnect

Information Publications

Research groups

Molecular Modeling and Drug Design Research Group 01.01.2010 -

Keywords

computational chemistry drug design machine learning molecular modeling transporters

Publications

8 items

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: 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: 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: 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: 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: 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: 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