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

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)138379
JournalChemical Physics Letters
Volume767
DOIs
StatePublished - Feb 1 2021
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-15
Acknowledgements: The authors from King Khalid University extend their appreciation to the Institute of Research and Consulting Studies at King Khalid University for supporting this research through grant number 2-N-20/22 and the support of Research Center for Advanced Materials Science is highly acknowledged. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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