Abstract:
:Acylthiocarbamates (ATCs) have been identified as a class of potent non-nucleoside HIV-1 reverse transcriptase (RT) inhibitors. A computational strategy based on molecular docking studies followed by comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was used to identify the most important features impacting ATC antiretroviral activity. The CoMSIA model proved to be the more predictive, with r(2)(ncv) = 0.89, r(cv)(2) = 0.38, standard error of estimate (SEE) = 0.494, F = 84, and r(2)(pred) = 0.81. The results of these studies will be useful in designing new ATCs with improved potency, also against clinically relevant resistant mutants.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Cichero E,Cesarini S,Spallarossa A,Mosti L,Fossa Pdoi
10.1007/s00894-008-0441-6subject
Has Abstractpub_date
2009-07-01 00:00:00pages
871-84issue
7eissn
1610-2940issn
0948-5023journal_volume
15pub_type
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