Bakhtiyor Rasulev - Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives

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      Publication Details (including relevant citation   information):

      Hayriye   Yilmaz, Lucky   Ahmed, Bakhtiyor   Rasulev, Jerzy   Leszczynski,

      Journal of Nanoparticle Research, 2016, 18(5): 123 


        Fullerene and   its derivatives have potential to be utilized in many biomedical   applications. In the present study, we investigated the role of   fullerene derivatives as inhibitors of HIV-RT by combined   protein–ligand docking approach and QSAR methods. The study shows   the best predictive QSAR model that represents a two-variable   model. It has a good ratio of the number of descriptors and   predictive ability. The main contributions to the inhibitory   activity are provided by signal JhetZ descriptor and μ (dipole   moment, as a measure of the polarity of a compound). The   developed GA-MLRA-based model demonstrates a good performance,   confirmed by statistics R^2{training} = 0.867, Q^2 = 0.788,   R^2{test} = 0.902. The structure–activity analysis of these   fullerene analogues allowed us to design and suggest for   synthesis a set of new potentially active fullerenes. Finally,   the molecular docking analysis was carried out to understand the   details of interactions between HIV-RT and fullerene-C60   derivatives.

      Address (URL): ceptor-based_approaches_for_prediction_of_the_HIV-RT_inhibitory_activity_of_full erene_derivatives