摘要
The Quantitative Structure-Activity Relationship （QSAR） of a series of novel calanolide analogues,which exhibit inhibitory activities of HIV-1,has been studied with a combined method of ab initio （HF）,molecular mechanics （MM＋） and statistics. The established QSAR model （Eq. 1） shows a reasonable regressive performance （R2 = 0.885）. Both the surface area of the substituted group attached on C10,SR3,and the distance between atoms O13 and X14 （O,N,S）,L,of the calanolide analogues play important roles in determining the inhibitory activity of HIV-1.
The Quantitative Structure-Activity Relationship （QSAR） of a series of novel calanolide analogues,which exhibit inhibitory activities of HIV-1,has been studied with a combined method of ab initio （HF）,molecular mechanics （MM＋） and statistics. The established QSAR model （Eq. 1） shows a reasonable regressive performance （R2 = 0.885）. Both the surface area of the substituted group attached on C10,SR3,and the distance between atoms O13 and X14 （O,N,S）,L,of the calanolide analogues play important roles in determining the inhibitory activity of HIV-1.
基金
supported by the Scientific Research Foundation of Department of Education of Yunnan Province ( No. 09Y0181)
