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Chemical Research in Toxicology|September 27, 2017
Biotransformation of Isoniazid by Cytochromes P450: Analyzing the Molecular Mechanism using Density Functional TheoryChaitanya K Jaladanki, Akbar Shaikh, Prasad V Bharatam
Journal of Molecular Graphics & Modelling|December 4, 2018
Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysisSheenu Abbat, Chaitanya K Jaladanki, Prasad V Bharatam
Chemical Research in Toxicology|April 26, 2021
Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and ToxicityChaitanya K Jaladanki, Samima Khatun, Holger Gohlke, et al.
Briefings in Bioinformatics|February 3, 2026
Integrating multi-structure covalent docking with machine-learning consensus scoring enhances potency ranking of human acetylcholinesterase inhibitorsChaitanya K Jaladanki, Achal Ajeet Rayakar, Yap Xiu Huan, et al.
Chemical Research in Toxicology|November 18, 2015
Toxicity Originating from Thiophene Containing Drugs: Exploring the Mechanism using Quantum Chemical MethodsChaitanya K Jaladanki, Nikhil Taxak, Rohith A Varikoti, et al.
Organic Letters|July 24, 2015
TEMPO-Promoted Domino Heck-Suzuki Arylation: Diastereoselective Cis-Diarylation of Glycals and PseudoglycalsAnil Kumar Kusunuru, Chaitanya K Jaladanki, Madhu Babu Tatina, et al.
Drug Metabolism Reviews|July 10, 2020
Mechanistic studies on the drug metabolism and toxicity originating from cytochromes P450Chaitanya K Jaladanki, Anuj Gahlawat, Gajanan Rathod, et al.
Journal of Chemical Information and Modeling|May 12, 2026
Evaluating Molecular Docking Programs for RNA-Targeted Ligand Screening: Influence of Binding Modes and Ligand TypesKaichen Wang, Louis DeFalco, Chaitanya K Jaladanki, et al.
Archives of Toxicology|September 10, 2020
Virtual screening of potentially endocrine-disrupting chemicals against nuclear receptors and its application to identify PPARγ-bound fatty acidsChaitanya K Jaladanki, Yang He, Li Na Zhao, et al.
Ebiomedicine|September 3, 2024
Tanomastat exerts multi-targeted inhibitory effects on viral capsid dissociation and RNA replication in human enterovirusesTherese Yien May Lim, Chaitanya K Jaladanki, Yi Hao Wong, et al.
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