Quantitative Structure-Activity Relationship of Sesquiterpene Lactones with Anti-Ulcerogenic Activity

摘要

A quantitative structure-activity relationship study based on stepwise regression analysis for the anti-ulcerogenic activities (percentage inhibition of ulceration) of 12 sesquiterpene lactones was performed and the linear regression model between anti-ulcerogenic activities and their molecular descriptors was established (R = 0.9825). Anti-ulcerogenic activity has significant negative correlation with molecular refractivity, polarizability and Wiener Index. The number of molecular rotatable bonds might less than 3 so sesquiterpene lactones could have good activity. The presence of non-hindered alpha, beta -unsaturated carbonyl groups seems to be an essential structural requirement for the anti-gastric ulcer activity.