The Theoretical studies for the bioactivity of the Erigeside I and its derivatives——The component of

• 作 者: Xiping Li XiMmin Chen Xiaomei yang
• 机 构: DepartmentofChemistryKunmingUniVersityofscienceandTechnologyKunmingYunnan650093P.R.ChinaDepartmentof
• 出 处: 第四届全国化学与化工技术学术研讨会
• 发表日期: 2007年7期
• 关键词: Erigeside I QSAR Ab initio QuantMm chemical methods

In this paper,theoretical methods including QSAR and quantMm chemistry calculations were used to elucidate the relationship between the structure and the bioactivity of the Erigeaide I(6-O-caffeoyl-β -D-glucopyranosyl-3-O-γ-pyranonoside) and its derivatives.The ab initio calculation at 6-31G level considerate that the glycosyl-body parts are the active centet of reactions when the Erigeside I and its derivatives act on the receptors,and that the △E(H-L) and the charge of Q(C5) are principal elements which affect the activity of the drugs.That the QSSR equations have been obtained can provide proper information to forecast the activity of similar derivatives.