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

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

Research output: Contribution to journal › Article › peer-review

65 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 language	English (US)
Pages (from-to)	138379
Journal	Chemical Physics Letters
Volume	767
DOIs	https://doi.org/10.1016/j.cplett.2021.138379
State	Published - Feb 1 2021
Externally published	Yes

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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10.1016/j.cplett.2021.138379

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

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.",

author = "Shabbir Muhammad and Hassan, {Sayyeda Hira} and Al-Sehemi, {Abdullah G.} and Shakir, {Hafiz Abdullah} and Muhammad Khan and Muhammad Irfan and Javed Iqbal",

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.",

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doi = "10.1016/j.cplett.2021.138379",

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AU - Muhammad, Shabbir

AU - Hassan, Sayyeda Hira

AU - Al-Sehemi, Abdullah G.

AU - Shakir, Hafiz Abdullah

AU - Khan, Muhammad

AU - Irfan, Muhammad

AU - Iqbal, Javed

N1 - 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.

PY - 2021/2/1

Y1 - 2021/2/1

N2 - 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.

AB - 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.

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SN - 0009-2614

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SP - 138379

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

Bibliographical note

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