Quantum Chemical Study, In Silico ADMET Profile Analysis, Molecular Docking, and MD Simulation of 5-(Furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione

Abstract

In the current study, the most stable optimized structure of the named compound 5-(furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione (FThBZ) was determined using the B3LYP/6-311++G(d,p) basis set. The nature of molecular interactions between molecules in the crystal via different type of bonds was investigated using Lattice Energy analysis and non-covalent reduced density gradient (NC-RDG) and Fukui functions are performed to study the chemical reactivity of the compound. The dipole moment values, first and second order polarizability and hyperpolarizability of the title compound were calculated. A symptom of Alzheimer’s is the appearance of amyloid plaques, or senile plaques: made up of aggregates of beta-amyloid peptide between nerve cells. To overcome this effect, there is a need for a potent and effective inhibitor that inhibits the proper functioning of amyloid precursor protein (APP). In this regard, we conducted an in silico docking and molecular dynamics simulation study.