Stability, Spectroscopic Investigation (Experimental and Theoretical), Electronic, and Molecular Docking of Anesthetic Agent: Propofol

Abstract

AbstractIn 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 docking with 1B4N receptor shows that propofol can bind and inhibit the receptor enzymes therefore can act as an effective drug. NLO calculation shows that the molecule is good non‐linear optical candidate in future due to its more ICT moment of π–electron. Study shows that title molecule binds well with 1B4N protein.