DFT, FMO, ESP, Molecular Docking and Molecular Dynamics Simulations of Bis-2-(2-Phenethyl)Chromone as a Potential PPAR Agonist

Abstract

Abstract: Globally, chronic diseases are becoming the leading cause of death. Because of the large number of patients, high medical cost, long duration of illness and the great demand for services. Diabetes is one of them and the prevalence is still rising, causing a serious physical burden to patients; it also affects a great economic burden on society. Therefore, the development of more effective antidiabetic medication is of great importance. To screen the rare chromone dimer compounds and study their inhibitory effects on type 2 diabetes mellitus. The structure was geometrically optimized and its thermodynamic properties were analyzed by DFT B3LYP-D3(BJ)/6-31G(d,p); molecular docking and molecular dynamics simulation were used to investigate the interaction of PPARγ with their ligands. In addition, its ESP and FMO were analyzed. The bis-2-(2-phenethyl)chromone derivatives have high molecular docking fractions and stable molecular dynamics simulation results, indicating that the extracts from Agarwood species bi-2-(2-phenethyl)chromone derivatives have good interactions with PPARγ. This implies that bis- 2-(2-phenethyl)chromone derivatives have good interactions with PPARγ. It is suggested that BPEC may be a natural agonist of PPARγ, which is expected to exert a more efficient hypoglycemic effect and avoid more drug side effects, laying a foundation for the research and development of anti-type 2 diabetes drugs.