TY - JOUR
T1 - Exploring the new potential antiviral constituents of Moringa oliefera for SARS-COV-2 pathogenesis: An in silico molecular docking and dynamic studies
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.
UR - http://hdl.handle.net/10754/679023
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261421000622
UR - http://www.scopus.com/inward/record.url?scp=85100120915&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2021.138379
DO - 10.1016/j.cplett.2021.138379
M3 - Article
C2 - 33518774
SN - 0009-2614
VL - 767
SP - 138379
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -