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spike prtn ms_Chemr.pdf (1.57 MB)
Drug Repurposing for COVID-19 from FDA Approved and Experiment Stage Drugs by in Silico Methods with SARS CoV-2 Spike Protein
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
submitted on 19.05.2020 and posted on 20.05.2020by Sharanya CS, arun kumar, Abhithaj J, Sabu A, Haridas Madathilkovilakathu
E-pharmacophore based virtual screening of DrugBank database is
carried out to identify candidate drugs for repurposing. The dug molecules were
screened based on the pharmacophore generated and filtered through the 6000
drug molecule to obtain better 2000 of them. This filtered drug molecules
further screened via structure based approach, involving molecular docking at
different precisions. From the large database seven drug lead molecules were
selected as hits and their binding energy with the spike protein were
calculated. Cladribine, Clofarabine, Fludarabine from approved category and 7-methyl-guanosine-5'-triphosphate-5'-guanosine,
Adenosine-2'-5'-Diphosphate, 8-Bromo-Adenosine-5'-Monophosphate, Alpha-Methylene
Adenosine Monophosphate in the experimental category were found to be potent
inhibitors of SARS CoV-2 spike protein to repurpose as drugs for COVID-19.