Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World

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dc.authoridAslam, Mehwish/0000-0001-5090-8218
dc.authoridAkram, Muhammad Safwan/0000-0001-9706-3152
dc.authoridBatool, Dr.Aima Iram/0000-0002-3401-0931
dc.authoridSelamoglu, Zeliha/0000-0001-9056-6435
dc.authoridAkhter, Shahzaib/0000-0002-8622-2549
dc.authoridRehman, Muhammad/0000-0003-2901-7212
dc.contributor.authorRehman, Muhammad Fayyaz ur
dc.contributor.authorAkhter, Shahzaib
dc.contributor.authorBatool, Aima Iram
dc.contributor.authorSelamoglu, Zeliha
dc.contributor.authorSevindik, Mustafa
dc.contributor.authorEman, Rida
dc.contributor.authorMustaqeem, Muhammad
dc.date.accessioned2024-11-07T13:35:26Z
dc.date.available2024-11-07T13:35:26Z
dc.date.issued2021
dc.departmentNiğde Ömer Halisdemir Üniversitesi
dc.description.abstractThe SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. Several natural compounds were analyzed by virtual screening against six SARS CoV-2 protein targets using molecular docking simulations in the present study. More than a hundred plant-derived secondary metabolites have been docked, including alkaloids, flavonoids, coumarins, and steroids. SARS CoV-2 protein targets include Main protease (M-Pro), Papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), Spike glycoprotein (S), Helicase (Nsp13), and E-Channel protein. Phytochemicals were evaluated by molecular docking, and MD simulations were performed using the YASARA structure using a modified genetic algorithm and AMBER03 force field. Binding energies and dissociation constants allowed the identification of potentially active compounds. Ligand-protein interactions provide an insight into the mechanism and potential of identified compounds. Glycyrrhizin and its metabolite 18-beta-glycyrrhetinic acid have shown a strong binding affinity for M-Pro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp. The use of identified phytochemicals may help to speed up the drug development and provide natural protection against SARS-CoV-2.
dc.description.sponsorshipFundamental Research Funds for the Central Universities [2232021G-04]; Shanghai Science and Technology Committee [19ZR1471100]; Office and Research and Innovation Centre (ORIC), University of Sargodha, Sargodha, Pakistan [SU/ORIC/923]
dc.description.sponsorshipFunding in the C.L. lab was provided by the Fundamental Research Funds for the Central Universities (2232021G-04), Shanghai Science and Technology Committee (19ZR1471100). M.F.u.R. is thankful to the Office and Research and Innovation Centre (ORIC), University of Sargodha, Sargodha, Pakistan, for the award of COVID-19 related research Project awarded via number SU/ORIC/923. M.F.u.R is also thankful for online utilization of computational resources at C.L. lab, Donghua University, China.
dc.identifier.doi10.3390/antibiotics10081011
dc.identifier.issn2079-6382
dc.identifier.issue8
dc.identifier.pmid34439061
dc.identifier.scopus2-s2.0-85113558277
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.3390/antibiotics10081011
dc.identifier.urihttps://hdl.handle.net/11480/16504
dc.identifier.volume10
dc.identifier.wosWOS:000688694400001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherMdpi
dc.relation.ispartofAntibiotics-Basel
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241106
dc.subjectSARS CoV-2
dc.subjectGlycyrrhizin
dc.subjectBaicalin
dc.subjectHesperidin
dc.subjectnatural antivirals
dc.subjectantioxidants for COVID-19
dc.subjectinverse docking
dc.subjecthuman blood proteins
dc.titleEffectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World
dc.typeArticle

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