Verma, Akalesh Kumar published the artcileRepurposing potential of FDA-approved and investigational drugs for COVID-19 targeting SARS-CoV-2 spike and main protease and validation by machine learning algorithm, Recommanded Product: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, the main research area is drug repurposing COVID 19 coronavirus spike glycoprotein protease inhibitor; 2019nCov; antiviral drugs; cordycepin; coronavirus; drug repurposing.
The present study aimed to assess the repurposing potential of existing antiviral drug candidates (FDA-approved and investigational) against SARS-CoV-2 target proteins that facilitates viral entry and replication into the host body. To evaluate mol. affinities between antiviral drug candidates and SARS-CoV-2 associated target proteins such as spike protein (S) and main protease (Mpro), a mol. interaction simulation was performed by docking software (MVD) and subsequently the applicability score was calculated by machine learning algorithm. Furthermore, the STITCH algorithm was used to predict the pharmacol. network involving multiple pathways of active drug candidate(s). Pharmacophore features of active drug(s) mol. was also determined to predict structure-activity relationship (SAR). The mol. interaction anal. showed that cordycepin has strong binding affinities with S protein (-180) and Mpro proteins (-205) which were relatively highest among other drug candidates used. Interestingly, compounds with low IC50 showed high binding energy. Furthermore, machine learning algorithm also revealed high applicability scores (0.42-0.47) of cordycepin. It is worth mentioning that the pharmacol. network depicted the involvement of cordycepin in different pathways associated with bacterial and viral diseases including tuberculosis, hepatitis B, influenza A, viral myocarditis, and herpes simplex infection. The embedded pharmacophore features with cordycepin also suggested strong SAR. Cordycepin’s anti-SARS-CoV-2 activity indicated 65% (E-gene) and 42% (N-gene) viral replication inhibition after 48 h of treatment. Since, cordycepin has both preclin. and clin. evidences on antiviral activity, in addition the present findings further validate and suggest repurposing potential of cordycepin against COVID-19.
Chemical Biology & Drug Design published new progress about Algorithm. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Recommanded Product: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate.
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