Journal Title
Title of Journal: Med Chem Res
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Abbravation: Medicinal Chemistry Research
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Publisher
SP Birkhäuser Verlag Boston
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Authors: A K R Khan V K Sahu R K Singh S A Khan
Publish Date: 2009/03/18
Volume: 18, Issue: 9, Pages: 770-
Abstract
Comparative quantitative structure–toxicity relationship QSTR models of a series of saturated alcohols were constructed based on topological constitutional geometrical and getaway descriptors In the first step all groups of descriptors were applied to 29 saturated alcohol derivatives Molecular modeling and geometry optimization was carried out with CAChe Pro software Calculation of descriptors was done by using Dragon software and multilinear regression analysis by using Project Leader software Various QSTR models for each set of descriptor in different combinations were then developed and only the top five models for each set of descriptors were chosen Of the top five the best QSTR model of each set of descriptors was used for comparative study The study shows that the best QSTR model CRE5 = −00795186 MW + 0110997 AMW + 230915 SV − 462153 Se − 119932 Sp − 0613194 Ss + 568544 is made from constitutional descriptors The best model was selected on the basis of values of correlation coefficient r 2 = 0853 followed by other regression quality parameters such as crossvalidation coefficient r CV 2 = 0453 standard error SE = 0453 and standard error of estimation SEE = 0346 Fstatistic F = 2557 and p values p = 000 that were calculated by statistical software Secondly it has been reported that there is a direct relationship between reported biological toxicity of the alcohols and the sum of Kier–Hall electrotopological states Ss descriptor of the constitutional group Sum of Kier–Hall electrotopological states Ss can alone be helpful for searching for alcohols of reliable toxicities before their synthesis
Keywords:
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