Comparative QSAR studies with molecular negentropy,molecular connectivity,STIMS and TAU indices:Part II-General anaesthetic activity of aliphatic hydrocarbons,halocarbons and ethers

摘要

General anaesthetic activity of two sets of compounds,one (set A) comprising twenty seven aliphatic ethers and the other (set B) consisting of twenty one heteorfunctional compunds (aliphatic hydrocarbons,halocarbons and ethersI) is subjected to quantitative structure activity relationship studies with various topological indices and the relations are compared with quantitative structure activity relationship studies with various topological indices and the relations are compared with atopological index N_v(vertex count).The relations of the activity of set A compunds with molecular connectivity index ~1X~v(EV 83.4%),TAU(EV 79.7-83.9%) and STIMS (EV 77.3-84.8%) indices are comparable to that of N_v(EV 80.8%) while molecular negentropy I(EV 72.8%) showed somewhat inferior relation.In case of set B,N_v and I did not produce statistically acceptable relations while TAU indices explained 66.9-85.6% variation in the activity.The study reveals that the acticity increases with the increase N_v(molecular bulk) and functionality F(in case of set B) and decreases as the branchedness increases.Important contributions of branchedness,shape factors 9STIMS like NX,NY and NB) and functionality F(in set B) towards the activity suggest that the non-specific nature of general anaeshetic action requires further evaluation.