期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1183, 期 -, 页码 100-106出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2019.01.065
关键词
-
资金
- UGC, New Delhi
- UGC-BSR meritorious fellowship
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, anti-oxidant 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 pi -> pi* transition. Molecular docking studies show that the title molecules exhibit an antiosteoporotic and antibacterial activity. (C) 2019 Published by Elsevier B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据