GC-MS Analysis and Molecular Docking Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Icacina trichantha Oliv Tubers

Ifeanyi E. Otuokere1*,Onyinye U. Akoh1,  JohnBull O. Echeme1, Felix C. Nwadire1, Chinedum I. Nwankwo2, Joy N. Egbucha3, Karthikeyan Ammasai4
1Department of Chemistry, Michael Okpara University of Agriculture, Nigeria
2Department of Biochemistry, Michael Okpara University of Agriculture, Nigeria
3Department of Chemistry, University of Agriculture and Environmental Sciences, Nigeria
4Department of Chemistry, Selvamm Arts and Science College, Namakkal 637 003, India

Corresponding Author: [email protected]; Tel: +2347065297631
Recieved Date: 12 July 2022; Accepted Date: 19 August 2022; Published Date: 03 September
Citation: Otuokere IE, Akoh OU,  Echeme JO, Nwadire FC, Nwankwo CI, Egbucha JN, Ammasai K. GC-MS Analysis and Molecular Docking Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Icacina trichantha Oliv Tubers.Trop J Nat Prod Res. 2022; 6(8):1337-1342.  http://www.doi.org/10.26538/tjnpr/v6i8.29
 © 2022 Otuokere et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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The COVID-19 pandemic, caused by the SARS-CoV-2, has prompted international concern. This research aims to find bioactive phytocompounds from the traditional herb Icacina trichantha (Oliv) that could be used  as a possible SARS-CoV-2 nonstructural protein inhibitor. GC-MS analysis identified fifteen (15) phytocompounds. In silico molecular docking, drug-likeness, toxicity and prediction of these compounds substance activity spectra (PASS) were evaluated.  The phytocompounds all have good binding energies, according to molecular docking. The phytocompound, 9,12-octadecanoic acid gave the best binding affinity of -24.98 kcal/mole. All of the identified compounds conformed to Lipinski Rule of Five (RO5). This showed that the identified I. trichantha (Oliv) compounds would have lower attrition rates during clinical trials and thus have a better chance of being marketed. The current findings suggest that the discovered phytocompounds of I. trichantha (Oliv) could be developed as a novel COVID-19 medication.

Keywords: Docking,GC-MS,Icacinatrichantha Oliv, SARS-CoV-2, Tubers.
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ISSN: 2616-0684 (Print)
ISSN: 2616-0692 (Online)
DOI: 10.26538/tjnpr
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