A theoretical study on the molecular structure and chemical reactivity of traditional Chinese medicine extract isopimpinellin

• 作者: Jian Zhang Xiu Li
• 来源期刊: 亚洲传统医药
• 学科: 化学
• 关键词: isopimpinellin FURANOCOUMARIN COMPOUND molecular structure chemical REACTIVITY density FUNCTIONAL theory
• 年，卷（期）: 2020,（1）
• 页码范围: 32-40
• 页数: 9页
• 分类号: O62

摘要

Isopimpinellin(C13H10O5),alternative name 5,8-dimethoxypsoralen,is one of the furocoumarin compounds.This traditional Chinese medicine extract has attracted a great deal of attention in recent years due to its pharmacological properties,especially its antifungal effect.The main purpose of this study was to study the molecular structure and chemical reactivity of isopimpinellin using the density functional theory method.To understand and interpret the reactivity of isopimpinellin,various chemical reactivity descriptors such as chemical potential(μ),electronegativity(χ),chemical hardness(η)and electrophilicity(ω)and local reactivity index condensed Fukui function(fi(r))have been calculated with five hybrid functionals PBE1PBE,MPW1PW91,B3LYP,X3LYP and B3PW91.These chemical reactivity descriptors indicate that the isopimpinellin molecule has a good antioxidant activity,which could be one of the reasons for its action as an effective antifungal drug.The condensed Fukui functions of isopimpinellin molecule provide a complete scheme of chemical reactivity of one molecule.