A Comparative Analysis of Three Novel Bromo‐Substituted Indole Derivatives Using DFT Studies

ABSTRACT Indole, a heterocyclic bioactive compound, occurs naturally with amino acids such as tryptophan, animal hormones like melatonin, and plant hormones, including indole‐3‐ylacetic acid or auxin. Due to their biological significance, we performed docking studies on the title compounds and comparative quantum chemical calculations of the molecular geometries (bond lengths and bond angles) of three novel bromo‐substituted 3‐methyl‐1‐(phenylsulfonyl)‐1H‐indole derivatives in the ground state. These calculations were correlated with analogous chemicals documented in the literature. Density functional theory (DFT) employed Becke's three‐parameter hybrid functional (B3LYP/CAM‐B3LYP) with the 6–311G (d, p) basis set to determine the optimal geometry and wavenumber of the vibrational bands of the molecules. A HOMO‐LUMO investigation was done to analyze the molecule's interactions with other species. The bioactivities of ISO‐1, ISO‐2, and ISO‐3 were assessed utilizing the PASS internet server. The isomers of the title molecule were docked with the HTR6 protein using Swiss Dock.