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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 17
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Research Articles

Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease

Venkatramanan Varadharajana Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore, IndiaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-1532-7762
ORCID Icon,
Gokulakrishnan Sivasundari Arumugamb Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, India
&
Sethupathi Shanmugamc Department of Biopharmaceutical Development, Syngene International Ltd, Bangalore, India
Pages 7852-7867 | Received 27 Jun 2020, Accepted 08 Mar 2021, Published online: 25 Mar 2021

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