Synthesis, GCMS, spectroscopic, electronic properties, chemical reactivity, RDG, topology and biological assessment of 1-(3,6,6-trimethyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl)ethanone

Abstract

The inclusion of the majority of heterocycle fragments in the pharmaceutical arena currently on drug discovery, combined with their inherent adaptability and distinctive physicochemical features, has established them as true pillars of therapeutic/medicinal chemistry. Besides from the medications, numerous others are being researched for their potential anti-carcinogenic behavior. In this current study, a newly synthesized TTCPE molecular structure from carbinol extract of Aeglemarmelos leaves has been confirmed by GC–MS results, and structural characteristics are reported. The quantum chemical simulated calculations were employed using a versatile basis set -B3LYP/6-311++G(d,p) approach. The optimized structure with the minimum energy confirmation was carried out using Potential scan energy (PES) analysis and the optimized with atom numbering scheme of TTCPE discovered strength of the bond parameters and compared with XRD data. Experimental and theoretical spectral characterizations were accomplished and the vibrational wavenumbers provide an affordable correlation with the experimental value. The UV–vis electronic spectra associated with the gas phase and various solvent-liquid phases were obtained by TD-SCF methods. The high stabilization energy E(2) value is 128.06 kcal/mol executed by the NBO method along with the lone pair of interaction types in the header composite. The MEP map, HOMO-LUMO- intermolecular charge transfer (ICT) was completed by gas and different solvents and their corresponding energy parameters were evaluated. Fukui function describes reactive sites on TTCPE that were investigated. The topological analysis of LOL, ELF, and RDG was performed. The five principles of Lipinski are used to perform drug-likeness qualities. Furthermore, a molecular docking technique was used to compare ligand to several protein inhibitor targets (1H8X, 6R7T, and 6DX5) and the corresponding parameters were calculated. As a result, the header composite identifies an alternative anticancer treatment agent.