Nilanjana Pancholi

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At present, chemotherapy seems to be the main weapon in the arsenal of remedies for the ongoing crusade against AIDS. The mode of binding of the TIBO family of inhibitors has been of interest because these compounds do not fit the two-hinged-ring model as generally observed in the NNRTIs. Flexible docking simulations were performed with a series of 53 TIBO(More)
Current challenges in drug designing and lead optimization has reached a bottle neck where the main onus lies on rigorous validation to afford robust and predictive models. In the present study, we have suggested that predictive structure-activity relationship (SAR) models based on robust statistical analyses can serve as effective screening tools for large(More)
Motivation The application of Kier–Hall electrotopological state (E–state) indices has helped in deriving mathematical models, where the electronic attributes of an atom in a chemical graph could be encoded as an index. By changing a substituent in a molecule, a corresponding change in its E–state value as well as physicochemical/biological properties is(More)
TIBO (Tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone) compounds are potent non-nucleoside reverse transcriptase inhibitors (NNRTIs) that show a great promise for the treatment of AIDS. A structure-based molecular modeling approach based on template-based flexible docking simulation followed by 'Tabu clustering' was performed on a series of 46 TIBO(More)
Quantitative structure-activity relationships (QSAR), based on E-state indices have been developed for a series of tetrahydroimidazo-[4,5,1-jk]-benzodiazepinone derivatives against HIV-1 reverse transcriptase (HIV-1 RT). Statistical modeling using multiple linear regression technique in predicting the anti-HIV activity yielded a good correlation for the(More)
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