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Drug Discovery and Development

Taxane Drug Discovery

Screening of effective natural taxanes has been actively pursued with the aim of identifying natural taxanes with potent β tubulin inhibition and multidrug resistance (MDR) modulation. Seventy two natural β tubulin inhibitors have been segregated from two hundred and sixty natural taxanes available at Taxane Knowledge Base (Tax KB) for microtubule inhibitory activity by means of a computer aided drug design (CADD) protocol and virtual screening with docking simulation. This study is performed against the microtubule with the consideration of effects on ligand solvation in the binding free energy function. Five natural taxanes reveal significant potency in microtubule inhibition values that are lower than μM concentration. Activity potential validation against structure property relationship server PASS (Prediction of Activity Spectra for Substances) confirms that compound I (2alpha, 9alpha-Dihydroxy-10beta, 13alpha-Diacetoxy-5alpha-cinnamate taxa-4(20), 11-diene) and compound III (2alpha, 10beta-Dihydroxy-9alpha, 13alpha-Diacetoxy-5alpha-cinnamate taxa-4 (20), 11-diene) could act as a potent microtubule inhibitory agent. The key physicochemical parameters such as logP, rotatable bonds and hydrogen bond donors / acceptors of these compounds are playing vital role in passive transcellular transport when compare to the well known available MDR modulators.

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