Exploring the new potential antiviral constituents of Moringa oliefera for SARS-COV-2 pathogenesis: An in silico molecular docking and dynamic studies

Shabbir Muhammad; Sayyeda Hira Hassan; Abdullah G Al-Sehemi; Hafiz Abdullah Shakir; Muhammad Khan; Muhammad Irfan; Javed Iqbal

doi:10.1016/j.cplett.2021.138379

Exploring the new potential antiviral constituents of Moringa oliefera for SARS-COV-2 pathogenesis: An in silico molecular docking and dynamic studies

Chem Phys Lett. 2021 Mar 16:767:138379. doi: 10.1016/j.cplett.2021.138379. Epub 2021 Jan 26.

Authors

Shabbir Muhammad^{1

2}, Sayyeda Hira Hassan³, Abdullah G Al-Sehemi^{4

3}, Hafiz Abdullah Shakir⁵, Muhammad Khan⁵, Muhammad Irfan⁶, Javed Iqbal⁷

Affiliations

¹ Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
² Research Center for Advanced Material Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
³ Department of Biosciences and Territory, University of Molise, Italy.
⁴ Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁵ Department of Zoology, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan.
⁶ Department of Biotechnology, University of Sargodha, Sargodha, Pakistan.
⁷ Department of Chemistry, University of Agriculture Faisalabad, 38000 Faisalabad, Pakistan.

Abstract

The interactions of two crucial proteins of COVID-19 have been investigated with potential antiviral compounds from Moringa oliefera using quantum chemical, molecular docking and dynamic methods. The results of the present investigation show that ellagic acid and apigenin possess the highest binding affinities of -7.1 and -6.5 Kcal.mol^-1against nsp9 and -6.9 and -7.1 Kcal.mol^-1 against nsp10, respectively. The dynamic behavior of individual proteins and their respective best docked ligand-protein complexes are also studied at 30 ns timescale. Both of these compounds also show the highest intestinal absorption and total clearance rate as compared to the other compounds under present investigation without any toxicity.

Keywords: ADMET; COVID-19; Molecular docking; Molecular dynamics; Moringa oliefera.