GC-MS Profiling and In Silico Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Psidium guajava

Ifeanyi Edozie Otuokere; Onyinye Uloma Akoh; Felix Chigozie Nwadire; Chinedum Ifeanyi Nwankwo; Joy Nwachukwu  Egbucha; Chiemela Wisdom; Ogbonna Augustine  Okwudiri

doi:10.46481/asr.2022.1.3.52

Authors

Ifeanyi Edozie Otuokere
[email protected]
Department of Chemistry, Michael Okpara University of Agriculture, Nigeria
Onyinye Uloma Akoh Department of Chemistry, Michael Okpara University of Agriculture, Nigeria
Felix Chigozie Nwadire Department of Chemistry, Michael Okpara University of Agriculture, Nigeria
Chinedum Ifeanyi Nwankwo Department of Biochemistry, Michael Okpara University of Agriculture, Nigeria
Joy Nwachukwu Egbucha Department of Chemistry, University of Agriculture and Environmental Sciences, Nigeria
Chiemela Wisdom Department of Chemistry, Michael Okpara University of Agriculture, Nigeria
Ogbonna Augustine Okwudiri Department of Biochemistry, Michael Okpara University of Agriculture, Nigeria

Keywords:

Docking, GC-MS, Leaves, P. guajava, SARS-CoV-2

Abstract

The COVID-19 pandemic, caused by the SARS-CoV-2, has prompted international concern. The aim of this study is to identify SARS-CoV-2 nonstructural protein inhibitors-potentially bioactive phytocompounds from the traditional plant Psidium guajava. GC-MS analysis of P. guajava methanol leaves was investigated. In silico molecular docking, drug-likeness, toxicity, and prediction of the compounds’ substance activity spectra (PASS) were evaluated. GC-MS analysis identified thirty (30) phytocompounds. According to molecular docking, all the phytocompounds have strong binding energies. The phytocompound beta bisabolene gave the best binding affinity of -5.0 kcal/mole. The detected compounds were all in accordance with Lipinski’s Rule of Five (RO5). This showed that the identified P. guajava compounds would have lower attrition rates during clinical trials and thus have a better chance of being marketed. According to this research, a potential COVID-19 drug could be created using the newly identified
phytocompounds of P. guajava.

Dimensions

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