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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