Spectroscopic investigations, quantum chemical, molecular docking and drug likeness studies of t-butyl-3,4,5-trimethyl-2-pyrrole carboxylate

Abstract

The geometrical structure of t‑butyl‑3,4,5-trimethyl-2-pyrrole carboxylate (TBTPC) was computed by DFT calculations using the B3LYP method and the 6–311++G(d,p) basis set using the Gaussian 09 software. Vibrational wavenumbers were assigned using the VEDA 4.0 program. Natural bond orbital (NBO) analysis predicts the hyper-conjugative interaction and stabilization interaction of the TBTPC compound. HOMO, LUMO, and other molecular properties were calculated. The density of states (DOS) spectrum was also predicted. The ultraviolet-visible spectrum has been experimentally and theoretically validated and simulated. The electrophilic and nucleophilic reactive sites of the TBTPC molecule were determined using the Fukui function calculation and the molecular electrostatic potential (MEP) surface. Molecular docking analysis of the TBTPC ligand helps to investigate its inhibitory nature against Lysine-specific demethylase 1A (LSD1), α-amylase, BCL-1, and monoamine oxidase (MAO). From the molecular docking results, TBTPC has promising inhibition activity against gastric cancer.