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Home > Archives > Volume 20, No 8 (2022) > Article

DOI: 10.14704/nq.2022.20.8.NQ44893

MOLECULAR DOCKING ON COMBRETASTATIN A4 ANALOGUE

Ayushi Chawla, Dr. Ganesh Prasad Mishra

Abstract

To more properly design ligands, this study used a synergistic strategy based on structure and ligand. In order to research COMBRETASTATIN A-4 analogues as anticancer medications, the current work emphasis the integration of structure and ligand-based techniques, including molecular docking, energy-based pharmacophore, pharmacophore and atom-based 3D-QSAR modelling. A structural and ligand-based synergistic method is utilized to prove a link between a compound's structure and its biological activity. The capacity of combretastatin analogue to damage blood vessels in tumor’s has been shown to vary across cancer cell types. The tubulin -subunit's colchicine binding site is where combretastatin binds. Combretastatin, despite its name, is not a member of the statin drug family, which lowers cholesterol by attaching to the site of colchicine on tubulin. Numerous combretastatin analogues were investigated using the structure-based method (molecular method of docking). To investigate drug binding affinities for anticancer effects, all of the structures were docked to the binding site of tubulin for the colchicine molecule. The combretastatin (17 substances) analogues' partial least squares statistical results led to encouraging the pharmacophore and 3DQSAR modelling (atom-based). The 3D-QSAR models and the well-established shared pharmacophore theory were externally evaluated by contrasting the activity of database medications with actual activity.

Keywords

Combretastatin A-4, Molecular docking study, Tubulin

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