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computational modeling studies on anti-hiv-1 non-nucleoside reverse transcriptase inhibition by dihydroalkoxybenzyloxopyrimidines analogues an electrotopological atomistic approach英文论文.pdf

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computational modeling studies on anti-hiv-1 non-nucleoside reverse transcriptase inhibition by dihydroalkoxybenzyloxopyrimidines analogues an electrotopological atomistic approach英文论文

Vol.2, No.3, 361-372 (2011) Journal of Biophysical Chemistry doi:10.4236/jbpc.2011.23041 Computational modeling studies on anti-HIV-1 non-nucleoside reverse transcriptase inhibition by dihydroalkoxybenzyloxopyrimidines analogues: an electrotopological atomistic approach 1* 1 2 1 1 Nitin S. Sapre , Tarang Bhati , Swagata Gupta , Nilanjana Pancholi , Urmila Raghuvanshi , Divya Dubey1 1 3 , Vandana Rajopadhyay , Neelima Sapre 1Department of Applied Chemistry, SGSITS, Indore, India, *Corresponding Author: sukusap@, nsapre@sgsits.ac.in 2Department of Chemistry, Bherulal Patidar Post Graduate College, Mhow, Indore, India; 3Department of Computer Applications, SV College of Engineering, Indore, India. Received 8 October 2010; revised 17 January 2011; accepted 20 February 2011. ABSTRACT cant descriptors for exploring the relationship between the pIC50 and the pharmacological For the first time we report quantitative struc- properties of the compounds. ture activity relationship (QSAR) studies based on Kier-Hall Electrotopological State (E-State) Keywords: AIDS; HIV-1; NNRTIs; DABOs; QSAR; Indices for Dihydroalkoxybenzyloxopyrimidines pIC50; Kier Hall E-State Indices; MLR; NN; k-NN (DABO) derivatives acting as NNRTIs of HIV-1. A dataset of 74 compounds was compiled from 1. INTRODUCTION published studies and randomly subdivided into training and test sets. To understand the phar-