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.
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| Title: | 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. |
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| Authors: | Varadharajan V; Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India., Arumugam GS; Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, India., Shanmugam S; Department of Biopharmaceutical Development, Syngene International Ltd, Bangalore, India. |
| Source: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Oct; Vol. 40 (17), pp. 7852-7867. Date of Electronic Publication: 2021 Mar 25. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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| ISSN: | 1538-0254 |
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| DOI: | 10.1080/07391102.2021.1904003 |
