Molecular docking and dynamics analysis of halogenated imidazole chalcone as anticancer compounds

Abstract

Cancer is one of the three biggest causes of death in the world. The development of new drugs against this disease is a serious study that must be carried out in order to reduce mortality and extend the life span of sufferers. The aim of this research was to develop a new anti-cancer drug based on halogenated imidazole chalcones have been conducted. A 18 The halogenated imidazole chalcone compound was designed and performed molecular docking. Potential compounds of molecular docking are then carried out molecular dynamics. The results of molecular docking show that the potential chalcones based on bond affinity and specific interactions are chalcones B5, B6, C5, and C6. Analysis of the molecular dynamics result parameters are root mean standard deviation (RMSD) complex, root mean square fluctuation (RMSF), Radius of Gyration, Protein-ligand hydrogen bonding, and complex stability with generalized born surface area (GBSA) method, where the potential chalcone compounds are chalcones B5 and B6.