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

https://doi.org/10.46481/asr.2022.1.3.52

Authors

  • Ifeanyi Edozie Otuokere 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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Published

2022-12-29

How to Cite

Otuokere, I. E., Akoh, O. U., Nwadire, F. C., Nwankwo, C. I., Egbucha, J. N. ., Wisdom, C., & Okwudiri, O. A. . (2022). GC-MS Profiling and In Silico Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Psidium guajava. African Scientific Reports, 1(3), 161–173. https://doi.org/10.46481/asr.2022.1.3.52

Issue

Volume 1, Issue 3, December 2022

Section

Original Research
Copyright & Licensing

Copyright (c) 2022 Ifeanyi Edozie Otuokere, Onyinye Uloma Akoh, Felix Chigozie Nwadire, Chinedum Ifeanyi Nwankwo, Joy Nwachukwu Egbucha, Chiemela Wisdom, Ogbonna Augustine Okwudiri

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