Quantum computational, solvation and in-silico biological studies of a potential anti-cancer thiophene derivative

Abstract

Heterocyclic molecules display a wide spectrum of properties that span both material and biological domains. Material properties stem from their interactions in the bulk, where a large number of molecules of the same type get together resulting in an enhancement of properties. However, biological properties emanate from the interaction of a single or a few molecules with a biologically functional macromolecule. Computational tools offer a particularly useful way of theoretically studying molecules to arrive at a conclusion regarding such properties, even though they may vary when experimentally evaluated. This study concerns itself with the theoretical investigation comprising density functional theory calculations, topological analyses and in-silico biological evaluation of a thiophene compound, i.e. the title compound. Density functional theory was used to compute properties of the title molecule and their variations in unsolvated and solvated phases using Gaussian 09. The molecule in solvent phases encompassing organic polar protic, organic polar aprotic and inorganic polar protic nature have been subjected to theoretical investigations. The suitability of the molecule for deployment as a modern optical material is examined with positive results. Topological characteristics of the molecule were evaluated using Multiwfn 3.8 to examine electron density distribution and the possible resulting covalent, non-covalent and weak interactions because of such distribution. The potency of the molecule towards brain cancer was evaluated by molecular docking with Auto Dock Tools against two brain cancer protein targets 6ETJ and 6YPE with a good docking score of −6.63 and −6.21 kcal mol−1 respectively and the resulting interactions visualized and its pharmacokinetic properties obtained using online tools.