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In this paper, a complete quantum chemical study of propofol molecule has been done by using DFT‐B3LYP/6‐311G (d, p) method. The equilibrium geometry, HOMO–LUMO gap, NBO calculation, and DOS have been studied with the help of density functional theory (DFT) employing 6–311G (d, p) as the basis set. A good correlation is observed between experimental and calculated vibrational frequencies. Its molecular...
Favipiravir is an antiviral medication currently being trialed as a COVID‐19 treatment. These results motivate us to develop new species (possibly drugs) from favipiravir, perform comparative molecular docking, and reexamine their biological and pharmacological activities. Detailed quantum chemical research on favipiravir and its newly designed derivatives has been carried out with the help of DFT/B3LYP/6–311...
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