In Silico Interactions Between Curcumin Derivatives and Monoamine Oxidase-A Enzyme

Abstract

Curcumin (CUR), as a natural product, has been used in food and traditional medicine for a long time. Based on earlier works, it was supposed that CUR could work to medicate cancer and depression. To this aim, derivatives of CUR were investigated in this work to find a better ligand for potent inhibition of monoamine oxidase-A (MAOA) enzyme, which could cause cancer and depression.3D molecular models of thirty derivatives in addition to the original CUR were obtained from the structural bank, and they were prepared for starting ligands by density functional theory (DFT) calculations. In the next step, the 3D structure of MAOA was obtained and prepared for Molecular Docking (MD) simulations of ligand…target complexes. The results indicated different chemistry features for the investigated ligands, and their corresponding interacting complexes were also different. Quantitative and qualitative results were analyzed to find the best ligand for the most potent interaction with the target. C01 was seen as the best ligand among all investigated derivatives and the original CUR for potent inhibition of MAOA enzyme. Both binding energy and interacting with the co-factor of the enzyme were suitable for this compound.