A theoretical study on molecular structure, chemical reactivity and molecular docking studies on dalbergin and methyldalbergin

Abstract

This work deals with the theoretical study on the molecular structure of two well known natural products: dalbergin (DLBG) and methyldalbergin (MDLBG). DLBG and MDLBG, a type of neoflavonoids, have a variety of biological activities: anti-osteoporotic, tumor-specific cytotoxicity, antibacterial, antioxidant actions, antiulcergenic and anti-inflammatory. Computational study on molecular properties of title molecules is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) and LanL2DZ basis set. Molecular electrostatic potential surface (MEPS) and electronic reactivity descriptors were used to understand the role of interactions involved in affecting the chemical reactivity of both molecules. Natural bond orbital (NBO) analysis predicted the stability of molecules due to charge delocalization and hyper conjugative interactions. Natural bond orbital studies were performed to investigate the intramolecular charge transfer that results in molecular stability, and π → π* transition. Molecular docking studies show that the title molecules exhibit an antiosteoporotic and antibacterial activity.