A COMPUTATIONAL APPROACH TO DRUG DISCOVERY: SEARCH FOR CHALCONE ANALOGUES AS THE POTENTIAL CANDIDATES FOR ANTI COLORECTAL CANCER (HT29)

Neni Frimayanti, Ihsan Ikhtiarudin, Rahma Dona, Tiara Tri Agustini, Fri Murdiya, Adel Zamri

Abstract


A series of 46 chalcone derivative compounds with their inhibitory activity against colorectal cancer were used as data set for developing the quantitative structure activity relationship (QSAR). The 2D QSAR and 3D QSAR model have been developed with high predictive ability with r2 and r2(CV) of 0.81 and 0.78, respectively. Results from 2D and 3D quantitative structure activity relationship model indicates that electrostatic parameter enhanced bioactivity of the chalcone derivatives. Further, docking and molecular dynamic simulation was performed using 2wft PDB ID as molecular target of colon cancer. Based on the docking, molecular dynamic and biological assay, it is confirmed that compound 2, cpd 4, cpd 21, cpd 23, cpd 27, cpd 32, cpd 38 and cpd 39 are shown better activity (active) against colorectal cancer cell.


Keywords


2D QSAR, 3D QSAR, Docking, Molecular dynamic, pharmacophore, HT29

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