Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)

Abstract Background Since the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally. Although there are some vaccine cocktails in circulation, the emergence of more virulent variants of SARS-CoV-2 may make the eradication of COVID-19 more difficult. Ns...

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Autores principales:	Tolulope Peter Saliu, Haruna I. Umar, Olawale Johnson Ogunsile, Micheal O. Okpara, Noriyuki Yanaka, Olusola Olalekan Elekofehinti
Formato:	article
Lenguaje:	EN
Publicado:	SpringerOpen 2021
Materias:	COVID-19 SARS-CoV-2 Nsp16 Phytocompounds Pharmacokinetics Biotechnology TP248.13-248.65 Genetics QH426-470
Acceso en línea:	https://doaj.org/article/991ed5dba0694b008f28b5429436e1ad
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spelling	oai:doaj.org-article:991ed5dba0694b008f28b5429436e1ad2021-11-14T12:32:56ZMolecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)10.1186/s43141-021-00273-52090-5920https://doaj.org/article/991ed5dba0694b008f28b5429436e1ad2021-11-01T00:00:00Zhttps://doi.org/10.1186/s43141-021-00273-5https://doaj.org/toc/2090-5920Abstract Background Since the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally. Although there are some vaccine cocktails in circulation, the emergence of more virulent variants of SARS-CoV-2 may make the eradication of COVID-19 more difficult. Nsp16 is an S-adenosyl-L-Methionine-dependent methyltransferase that plays an important role in SARS-CoV-2 viral RNA cap formation—a crucial process that confers viral stability and prevents virus detection by cell innate immunity mechanisms. This unique property makes nsp16 a promising molecular target for COVID-19 drug design. Thus, this study aimed to identify potent phytocompounds that can effectively inhibit SARS-CoV-2 nsp16. We performed in silico pharmacokinetic screening and molecular docking studies using 100 phytocompounds—isolated from fourteen Nigerian plants—as ligands and nsp16 (PDB: 6YZ1) as the target. Results We found that only 59 phytocompounds passed the drug-likeness analysis test. However, after the docking analysis, only six phytocompounds (oxopowelline, andrographolide, deacetylbowdensine, 11, 12-dimethyl sageone, sageone, and quercetin) isolated from four Nigerian plants (Crinum jagus, Andrographis paniculata, Sage plants (Salvia officinalis L.), and Anacardium occidentale) showed good binding affinity with nsp16 at its active site with docking score ranging from − 7.9 to − 8.4 kcal/mol. Conclusions Our findings suggest that the six phytocompounds could serve as therapeutic agents to prevent viral survival and replication in cells. However, further studies on the in vitro and in vivo inhibitory activities of these 6 hit phytocompounds against SARS-CoV-2 nsp16 are needed to confirm their efficacy and dose.Tolulope Peter SaliuHaruna I. UmarOlawale Johnson OgunsileMicheal O. OkparaNoriyuki YanakaOlusola Olalekan ElekofehintiSpringerOpenarticleCOVID-19SARS-CoV-2Nsp16PhytocompoundsPharmacokineticsBiotechnologyTP248.13-248.65GeneticsQH426-470ENJournal of Genetic Engineering and Biotechnology, Vol 19, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	COVID-19 SARS-CoV-2 Nsp16 Phytocompounds Pharmacokinetics Biotechnology TP248.13-248.65 Genetics QH426-470
spellingShingle	COVID-19 SARS-CoV-2 Nsp16 Phytocompounds Pharmacokinetics Biotechnology TP248.13-248.65 Genetics QH426-470 Tolulope Peter Saliu Haruna I. Umar Olawale Johnson Ogunsile Micheal O. Okpara Noriyuki Yanaka Olusola Olalekan Elekofehinti Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
description	Abstract Background Since the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally. Although there are some vaccine cocktails in circulation, the emergence of more virulent variants of SARS-CoV-2 may make the eradication of COVID-19 more difficult. Nsp16 is an S-adenosyl-L-Methionine-dependent methyltransferase that plays an important role in SARS-CoV-2 viral RNA cap formation—a crucial process that confers viral stability and prevents virus detection by cell innate immunity mechanisms. This unique property makes nsp16 a promising molecular target for COVID-19 drug design. Thus, this study aimed to identify potent phytocompounds that can effectively inhibit SARS-CoV-2 nsp16. We performed in silico pharmacokinetic screening and molecular docking studies using 100 phytocompounds—isolated from fourteen Nigerian plants—as ligands and nsp16 (PDB: 6YZ1) as the target. Results We found that only 59 phytocompounds passed the drug-likeness analysis test. However, after the docking analysis, only six phytocompounds (oxopowelline, andrographolide, deacetylbowdensine, 11, 12-dimethyl sageone, sageone, and quercetin) isolated from four Nigerian plants (Crinum jagus, Andrographis paniculata, Sage plants (Salvia officinalis L.), and Anacardium occidentale) showed good binding affinity with nsp16 at its active site with docking score ranging from − 7.9 to − 8.4 kcal/mol. Conclusions Our findings suggest that the six phytocompounds could serve as therapeutic agents to prevent viral survival and replication in cells. However, further studies on the in vitro and in vivo inhibitory activities of these 6 hit phytocompounds against SARS-CoV-2 nsp16 are needed to confirm their efficacy and dose.
format	article
author	Tolulope Peter Saliu Haruna I. Umar Olawale Johnson Ogunsile Micheal O. Okpara Noriyuki Yanaka Olusola Olalekan Elekofehinti
author_facet	Tolulope Peter Saliu Haruna I. Umar Olawale Johnson Ogunsile Micheal O. Okpara Noriyuki Yanaka Olusola Olalekan Elekofehinti
author_sort	Tolulope Peter Saliu
title	Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
title_short	Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
title_full	Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
title_fullStr	Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
title_full_unstemmed	Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
title_sort	molecular docking and pharmacokinetic studies of phytocompounds from nigerian medicinal plants as promising inhibitory agents against sars-cov-2 methyltransferase (nsp16)
publisher	SpringerOpen
publishDate	2021
url	https://doaj.org/article/991ed5dba0694b008f28b5429436e1ad
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Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)

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