QSAR Study of Series of HEPT (1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)thyio)thymine) Derivatives Using Genetic Function Approximation as Anti-HIV-1 Agents

Abstract

Aims/Objectives: Studies were performed to correlate the biological activity of the HEPT (1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)thyio)thymine) 107 sets of compound with the independent descriptor to know the structural requirement of the drug receptor binding interaction. Methodology: Genetic function approximation algorithm (GFA) approach has been applied to linearly correlate dependent biological activities and independent descriptors. Genetic function approximation algorithm (GFA) has been widely used when the number of samples surpass the amount of descriptors. Results: The result obtained from the regression analysis is good and statistical values of multiple correlation coefficient R2= 0.9118 and standard error of estimation (Se) = 0.4449, Fisher ratio (F) = 65.1139, Q2LOO = 0.8830 and Q2L5O = 0.8816 proves that the obtained mathematical model from the 107 sets of HEPT derivatives is the best. Conclusion: The role of RotBtFrac, VPC-5, SP-4 and SHaaCH is important to reduce the required concentration of the drug and so as LogP and Weta2.volume also play vital role in this concern.