A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem). Issue 11 (24th July 2021)

• Record Type: Journal Article
• Authors: Borkotoky, Subhomoi; Banerjee, Manidipa
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 39:Issue 11(2021)
• Page Start: 4111
• Page End: 4121
• Publication Date: 2021-07-24
• Subjects: SARS-CoV-2 -- natural compound -- docking -- molecular dynamics simulation -- MM-PBSA; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2020.1774419
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: The rapid global spread of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has created an unprecedented healthcare crisis. The treatment for the severe respiratory illness caused by this virus is primarily symptomatic at this point, although the usage of a broad antiviral drug Remdesivir has been allowed on emergency basis by the Food and Drug Administration (FDA). The ever-increasing death toll highlights an urgent need for development of specific antivirals. In this work, we have utilized docking and simulation methods to identify small molecule inhibitors of SARS-CoV-2 Membrane (M) and Envelope (E) proteins, which are essential for virus assembly and budding. A total of 70 compounds from an Indian medicinal plant source ( Azadirachta indica or Neem) were virtually screened against these two proteins and further analyzed with molecular dynamics simulations, which resulted in the identification of a few common compounds with strong binding to both structural proteins. The compounds bind to biologically critical regions of M and E, indicating their potential to inhibit the functionality of these components. We hope that our computational approach may result in the identification of effective inhibitors of SARS-CoV-2 assembly. Communicated by Ramaswamy H. Sarma