Abstract
WHO holding the hands of the scientific commune and trying to repurpose the drugs against the SARS-CoV-2. The robust scientific data has illustrated the probable mechanistic path of SARS-CoV-2 entry and action in damaging the cells. Which further has demonstrated Hydroxychloroquine (HCQ; antimalarial drug) as promising drug therapeutic; apart from certain setbacks to be an excellent agent in treating COVID-19. In the present study, we have explored the derivatives of HCQ, conjugated with bioactive agents by the virtue of sustainably modified clicked triazole approach as potential Mpro enzyme inhibitors. In results, we found the chloroquinetrithaizone has strong binding affinity for the Mpro enzyme of SARS CoV-2. We also found the stable binding of CQ-TrOne conjugate with Mpro by MD simulation studies through RMSD, RMSF and Rg calculations. Moreover, in conjunction with critical reaction coordinate outcomes, binding MMGB/PB energy profile depicted the efficient binding affinity towards Mpro. Also, DFT analyses illustrated the stability of the repurposed drug under study. These significant outcomes have shown high potency of compounds and can be further assessed through in vitro and in vivo assays to develop the effective drug against COVID-19.
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