Abstract:Background:
Remdesivir (GS-5734) has emerged as a promising drug during the challenging times of
COVID-19 pandemic. Being a prodrug, it undergoes several metabolic reactions before converting to its active
triphosphate metabolite. It is important to establish the atomic level details and explore the energy profile of the
prodrug to drug conversion process.
Methods:
In this work, Density Functional Theory (DFT) calculations were performed to explore the entire metabolic path. Further, the potential energy sur… Show more
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