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An Integrative in silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease
dc.creator | Đoković, Nemanja | |
dc.creator | Ružić, Dušan | |
dc.creator | Đikić, Teodora | |
dc.creator | Cvijić, Sandra | |
dc.creator | Ignjatović, Jelisaveta | |
dc.creator | Ibrić, Svetlana | |
dc.creator | Baralić, Katarina | |
dc.creator | Buha-Đorđević, Aleksandra | |
dc.creator | Ćurčić, Marijana | |
dc.creator | Đukić-Ćosić, Danijela | |
dc.creator | Nikolić, Katarina | |
dc.date.accessioned | 2021-05-18T08:21:40Z | |
dc.date.available | 2021-05-18T08:21:40Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 1868-1743 | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/3830 | |
dc.description.abstract | Considering 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.publisher | John Wiley and Sons Inc | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200161/RS// | |
dc.rights | restrictedAccess | |
dc.source | Molecular Informatics | |
dc.subject | COVID-19 | |
dc.subject | drug repurposing | |
dc.subject | drug-gene-disease associations | |
dc.subject | PBPK modeling | |
dc.subject | pleiotropic effects | |
dc.title | An Integrative in silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease | |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Ибрић, 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.volume | 40 | |
dc.citation.issue | 5 | |
dc.citation.rank | M21 | |
dc.identifier.wos | 000634968900001 | |
dc.identifier.doi | 10.1002/minf.202000187 | |
dc.identifier.scopus | 2-s2.0-85103390752 | |
dc.type.version | publishedVersion |