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4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2

Gurumallappa, Gurumallappa and Arun Renganathan, RR and Hema, MK and Karthik, CS and Rani, S and Nethaji, M and Jayanth, HS and Mallu, P and Lokanath, NK and Ravishankar Rai, V (2021) 4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2. In: Journal of Biomolecular Structure and Dynamics .

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Official URL: https://doi.org/10.1080/07391102.2021.1889664


In December 2019, a new type of SARS corona virus emerged from China and caused a globally pandemic corona virus disease (COVID-19). This highly infectious virus has been named as SARS-CoV-2 by the International Committee of the Taxonomy of Viruses. It has severely affected a large population and economy worldwide. Globally various scientific communities have been involved in studying this newly emerged virus and is lifecycle. Multiple diverse studies are in progress to design novel therapeutic agents, in which understanding of interactions between the target and drug ligand is a significant key for this challenge. Structures of proteins involved in the life cycle of the virus have been revealed in RCSB PDB by researchers. In this study, we employed molecular docking study of 4-Acetamido-3-nitrobenzoic acid (ANBA) with corona virus proteins (spike protein, spike binding domain with ACE2 receptor and Main protease, RNA-dependent RNA polymerase). Single crystal X-ray analysis and density functional theory calculations were carried out for ANBA to explore the structural and chemical-reactive parameters. Intermolecular interactions which are involved in the ligand-protein binding process are validated by Hirshfeld surface analysis. To study the behaviour of ANBA in a living organism and to calculate the physicochemical parameters, ADMET analysis was done using SwissADME and Osiris data warrior tools. Further, Toxicity of ANBA was predicted using pkCSM online software. Based on the molecular docking analysis, we introduce here a potent drug molecule that binds to the COVID-19 proteins. Communicated by Ramaswamy H. Sarma. © 2021 Informa UK Limited, trading as Taylor & Francis Group.

Item Type: Journal Article
Publication: Journal of Biomolecular Structure and Dynamics
Publisher: Taylor and Francis Ltd.
Additional Information: The copyright for this article belongs to Taylor and Francis Ltd.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 17 Mar 2021 10:34
Last Modified: 17 Mar 2021 10:34
URI: http://eprints.iisc.ac.in/id/eprint/68408

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