Docking and molecular dynamic simulations: Study of 1, 3, 4-oxadiazole- chalcone hybrid derivatives to search new active anticancer agents

Adel Zamri, Neni Frimayanti, Hilwan Yuda Teruna

Abstract


Chalcone hybrid derivatives are one of the anti cancer promising agents. Computational approach (i.e. molecular docking) was applied in this study to search chalcone hybrids derivatives as new anti cancer agents. Blind docking of 81 chalcone derivatives in ortho, metha and para position with functional group OH, OCH3 and F has been done using Genetic algorithm method in Autodock 4.0 software. From the docking results compound 1, compound, compound 8, compound 11, compound 31, compound 34 and compound 41 were assumed to have good activity against cancer because of two important reasons. First, seven ligands take up similar poses with similar binding orientation around the protein. Second, the higher number of hydrogen bond may account ligand to be more active. These seven compounds were then chosen as the reference for the next stage in drug design.


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