Current Insights and Molecular Docking Studies of the Drugs under Clinical Trial as RdRp Inhibitors in COVID-19 Treatment

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dc.contributor.authorPauly, Irine
dc.contributor.authorSingh, Ankit Kumar
dc.contributor.authorKumar, Adarsh
dc.contributor.authorSingh, Yogesh
dc.contributor.authorThareja, Suresh
dc.contributor.authorKamal, Mohammad A.
dc.contributor.authorVerma, Amita
dc.contributor.authorKumar, Pradeep
dc.date.accessioned2024-01-21T10:38:28Z
dc.date.accessioned2024-08-13T12:05:24Z
dc.date.available2024-01-21T10:38:28Z
dc.date.available2024-08-13T12:05:24Z
dc.date.issued2022-11-08T00:00:00
dc.description.abstractStudy Background & Objective: After the influenza pandemic (1918), COVID-19 was declared a Vth pandemic by the WHO in 2020. SARS-CoV-2 is an RNA-enveloped single-stranded virus. Based on the structure and life cycle, Protease (3CLpro), RdRp, ACE2, IL-6, and TMPRSS2 are the major targets for drug development against COVID-19. Pre-existing several drugs (FDA-approved) are used to inhibit the above targets in different diseases. In coronavirus treatment, these drugs are also in different clinical trial stages. Remdesivir (RdRp inhibitor) is the only FDA-approved medicine for coronavirus treatment. In the present study, by using the drug repurposing strategy, 70 preexisting clinical or under clinical trial molecules were used in scrutiny for RdRp inhibitor potent molecules in coronavirus treatment being surveyed via docking studies. Molecular simulation studies further confirmed the binding mechanism and stability of the most potent compounds. Material and Methods: Docking studies were performed using the Maestro 12.9 module of Schrodinger soft-ware over 70 molecules with RdRp as the target and remdesivir as the standard drug and further confirmed by simulation studies. Results: The docking studies showed that many HIV protease inhibitors demonstrated remarkable binding interactions with the target RdRp. Protease inhibitors such as lopinavir and ritonavir are effective. Along with these, AT-527, ledipasvir, bicalutamide, and cobicistat showed improved docking scores. RMSD and RMSF were further analyzed for potent ledipasvir and ritonavir by simulation studies and were identified as potential candidates for corona disease. Conclusion: The drug repurposing approach provides a new avenue in COVID-19 treatment. � 2022 Bentham Science Publishers.en_US
dc.identifier.doi10.2174/1381612829666221107123841
dc.identifier.issn13816128
dc.identifier.urihttp://10.2.3.109/handle/32116/3579
dc.identifier.urlhttps://www.eurekaselect.com/210693/article
dc.language.isoen_USen_US
dc.publisherBentham Science Publishersen_US
dc.subjectCOVID-19en_US
dc.subjectdocking and simulationen_US
dc.subjectlife cycleen_US
dc.subjectRdRpen_US
dc.subjectremdesiviren_US
dc.subjectSARS-CoV-2en_US
dc.titleCurrent Insights and Molecular Docking Studies of the Drugs under Clinical Trial as RdRp Inhibitors in COVID-19 Treatmenten_US
dc.title.journalCurrent Pharmaceutical Designen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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