Multi spectroscopic investigations with molecular docking and molecular dynamics simulation of the binding mechanism of molnupiravir to bovine serum albumin.

ABSTRACT: Molnupiravir (MOL) is a recently developed oral antiviral drug. MOL has been clinically evaluated for its efficacy against COVID-19. In this work, we utilize UV-absorption spectroscopy, fluorescence spectroscopy, synchronous fluorescence, molecular docking and molecular dynamic (MD) simulation to study the interaction between MOL and bovine serum albumin (BSA). The fluorescence spectroscopic analysis indicated that MOL effectively quenched the intrinsic fluorescence of BSA. To elucidate the fluorescence quenching mechanism, the interaction of MOL with BSA was examined at five distinct temperatures (285 K, 290 K, 295 K, 303 K and 308 K). The quenching constants diminished as the temperature increased, suggesting a static quenching mechanism, as evidenced by the Stern-Volmer plots of F0/F ag

SUBMITTER: Mansour FR 

PROVIDER: S-EPMC12560410 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature