IN-SILICO STUDIES OF ANTI-PROLIFERATIVE CURCUMIN ANALOGS

Abstract

Prostate cancer affects males more than women. Curcumin, a bioactive component of turmeric, reported to have anticancer properties on several cancer cell lines. Researchers utilised molecular docking to generate new curcumin analogues, quantify their characteristics, and anticipate its mode of action. In this research article QSAR studies were performed on 40 curcumin analogues using V-life MDS 3.5 software. The physicochemical characteristics were computed using Molinspiration Cheminformatics software. The best QSAR model for 2D and 3D QSAR was selected. Then ten compounds were designed and improved based on model results directly linked to activity. The in-silico approach predicted the good biological activity of compounds. Docking studies were performed using Akt1 as a probable target. Among the developed compounds, MKS50 has the best docking score (-7.175 kcal/mol). This study will provide a new path for the design, synthesis, and biological evaluation of novel curcumin analogues.