Efavirenz derivatives and marine natural compounds with anti-HIV activity: similarity, molecular modeling, and QSAR studies

Daniel I. Hădărugă

Volume 17, Issue 3;
Pages: 335-343;
ISSN: 2069-0053 (print) (former: ISSN:1453-1399), Agroprint;
ISSN (online):2068 – 9551
The paper presents a theoretical study on the similarity between marine natural structures (avarol from Dysidea cinerea) and synthetically efavirenz derivatives with HIV-1 reverse transcriptase inhibitory activity. All compounds were molecular modeled and analyzed by conformational pint of view. The most stable conformations have very good superposition revealing similarities between these natural and synthetic compounds with anti-HIV activity. Further, quantitative structure-activity relationships analysis was performed for an efavirenz class consists of 43 compounds, and for other two subclasses with particular structures (31 and 16 structures, respectively). The best mono- and bilinear mathematical models were obtained in the case of efavirenz derivative subclasses by using autocorrelation descriptor, weighted by atomic polarizabilities descriptors for the first subclass, Broto-Moreau autocorrelation of a topological structure, weighted by atomic polarizabilities and with the leverage-weighted autocorrelation weighted by atomic polarizabilities descriptors for the second subclass (correlation coefficients >0.83).
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