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dc.creatorĐoković, Nemanja
dc.creatorRužić, Dušan
dc.creatorĐikić, Teodora
dc.creatorCvijić, Sandra
dc.creatorIgnjatović, Jelisaveta
dc.creatorIbrić, Svetlana
dc.creatorBaralić, Katarina
dc.creatorBuha-Đorđević, Aleksandra
dc.creatorĆurčić, Marijana
dc.creatorĐukić-Ćosić, Danijela
dc.creatorNikolić, Katarina
dc.date.accessioned2021-05-18T08:21:40Z
dc.date.available2021-05-18T08:21:40Z
dc.date.issued2021
dc.identifier.issn1868-1743
dc.identifier.urihttps://farfar.pharmacy.bg.ac.rs/handle/123456789/3830
dc.description.abstractConsidering the urgent need for novel therapeutics in ongoing COVID-19 pandemic, drug repurposing approach might offer rapid solutions comparing to de novo drug design. In this study, we designed an integrative in silico drug repurposing approach for rapid selection of potential candidates against SARS-CoV-2 Main Protease (Mpro). To screen FDA-approved drugs, we implemented structure-based molecular modelling techniques, physiologically-based pharmacokinetic (PBPK) modelling of drugs disposition and data mining analysis of drug-gene-COVID-19 association. Through presented approach, we selected the most promising FDA approved drugs for further COVID-19 drug development campaigns and analysed them in context of available experimental data. To the best of our knowledge, this is unique in silico study which integrates structure-based molecular modeling of Mpro inhibitors with predictions of their tissue disposition, drug-gene-COVID-19 associations and prediction of pleiotropic effects of selected candidates.
dc.publisherJohn Wiley and Sons Inc
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200161/RS//
dc.rightsrestrictedAccess
dc.sourceMolecular Informatics
dc.subjectCOVID-19
dc.subjectdrug repurposing
dc.subjectdrug-gene-disease associations
dc.subjectPBPK modeling
dc.subjectpleiotropic effects
dc.titleAn Integrative in silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease
dc.typearticle
dc.rights.licenseARR
dcterms.abstractИбрић, Светлана; Ђукић-Ћосић, Данијела; Игњатовић, Јелисавета; Николић, Катарина; Ћурчић, Маријана; Баралић, Катарина; Буха-Ђорђевић, Aлександра; Ђоковић, Немања; Ружић, Душан; Ђикић, Теодора; Цвијић, Сандра; Aн Интегративе ин силицо Друг Репурпосинг Aппроацх фор Идентифицатион оф Потентиал Инхибиторс оф СAРС-ЦоВ-2 Маин Протеасе;
dc.citation.volume40
dc.citation.issue5
dc.citation.rankM21
dc.identifier.wos000634968900001
dc.identifier.doi10.1002/minf.202000187
dc.identifier.scopus2-s2.0-85103390752
dc.type.versionpublishedVersion


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