CHARM M General Force Field Parameterization for C urcumin

Curcumin is the principle in gredient of the Indian turmeric which has various medical and pharmaceutical properties su ch as Antitumor, Ant ioxidant, A nti-inflamm atory and Anti- microbial [۱]. Cla ssical simulations based on Empirical Force Fields (FF) a re valuable tools for study of the function of biomolec ules. Applying simula tion methods to biol ogical proces ses involvin g several types of biomolecules requires the us e of parameters that belo ng to the same FF for all types of molecules. A ccordingly, most FF de velopers have extended their FF to wide range of biomolecules and also molecules interacti ng with the m. In this re gard, CGenFF was dev eloped to be a genera l FF for drug-like molecules com patible with the CHA RMM all-atom additive biomolecular FF [۲]. The present work attem pts to create an accura te CHARM M-compatible FF forCurcumin and its derivatives in agreement with CGenFF protocol.

کلیدواژه ها:

Curcumin ، CGenFF ، CHARMM ، Force Field