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Exploring RdRp-remdesivir interactions to screen RdRp inhibitors for the management of novel coronavirus 2019-nCoV.
Singh, P K; Pathania, S; Rawal, R K.
  • Singh PK; Department of Chemistry and Pharmacy, University of Sassari , Sassari, Italy.
  • Pathania S; Department of Pharmaceutical Chemistry, ISF College of Pharmacy , Moga, India.
  • Rawal RK; Chemical Sciences and Technology Division (CSTD), CSIR-North East Institute of Science and Technology , Jorhat, India.
SAR QSAR Environ Res ; 31(11): 857-867, 2020 Nov.
Article in English | MEDLINE | ID: covidwho-889339
ABSTRACT
A novel coronavirus recently identified in Wuhan, China (2019-nCoV) has resulted in an increasing number of patients globally, and has become a highly lethal pathogenic member of the coronavirus family affecting humans. 2019-nCoV has established itself as one of the most threatening pandemics that human beings have faced, and therefore analysis and evaluation of all possible responses against infection is required. One such strategy includes utilizing the knowledge gained from the SARS and MERS outbreaks regarding existing antivirals. Indicating a potential for success, one of the drugs, remdesivir, under repurposing studies, has shown positive results in initial clinical studies. Therefore, in the current work, the authors have attempted to utilize the remdesivir-RdRp complex - RdRp (RNA-dependent RNA polymerase) being the putative target for remdesivir - to screen a library of the already reported RdRp inhibitor database. Further clustering on the basis of structural features and scoring refinement was performed to filter out false positive hits. Finally, molecular dynamics simulation was carried out to validate the identification of hits as RdRp inhibitors against novel coronavirus 2019-nCoV. The results yielded two putative hits which can inhibit RdRp with better potency than remdesivir, subject to further biological evaluation.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / RNA-Dependent RNA Polymerase / Adenosine Monophosphate / Alanine / Molecular Docking Simulation Type of study: Experimental Studies / Prognostic study Language: English Journal: SAR QSAR Environ Res Journal subject: Environmental Health Year: 2020 Document Type: Article Affiliation country: 1062936X.2020.1825014

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / RNA-Dependent RNA Polymerase / Adenosine Monophosphate / Alanine / Molecular Docking Simulation Type of study: Experimental Studies / Prognostic study Language: English Journal: SAR QSAR Environ Res Journal subject: Environmental Health Year: 2020 Document Type: Article Affiliation country: 1062936X.2020.1825014