Breast cancer is one of the leading causes of death noticed in women across the world. Of late the most successful treatments\nrendered are the use of aromatase inhibitors (AIs). In the current study, a two-way approach for the identification of novel leads\nhas been adapted. 81 chemical compounds were assessed to understand their potentiality against aromatase along with the four\nknown drugs.Docking was performed employing theCDOCKER protocol available on the Discovery Studio (DS v4.5). Exemestane\nhas displayed a higher dock score among the known drug candidates and is labeled as reference. Out of 81 ligands 14 have\nexhibited higher dock scores than the reference. In the second approach, these 14 compounds were utilized for the generation of the\npharmacophore.The validated four-featured pharmacophore was then allowed to screen Chembridge database and the potential\nHits were obtained after subjecting them to Lipinski�s rule of five and the ADMET properties. Subsequently, the acquired 3,050\nHits were escalated tomolecular docking utilizing GOLD v5.0. Finally, the obtained Hits were consequently represented to be ideal\nlead candidates that were escalated to the MD simulations and binding free energy calculations. Additionally, the gene-disease\nassociation was performed to delineate the associated disease caused by CYP19A1.
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