Screening of Potential Cancer Inhibitors Using Curcuma longa (Turmeric) Extract through Molecular Docking, ADME and DFT Methods

Abstract

We herein report the cancer inhibition potentials of compounds extracted from Curcuma longa (Turmeric). The chemical contents were extracted in ethanol and chloroform respectively, analyzed with fourier transform infrared spectroscopy (FTIR) and gas chromatography mass spectrophotometry (GC-MS) techniques. The human progesterone receptor (4oar), epidermal growth factor receptor (4zau), and Human NUDT5 receptor (2dsd) were used as protein targets for the protein-ligand interaction using molecular docking method. Drug-like, pharmacokinetics, and pharmacodynamic properties were predicted using swissadme. Density functional theory (DFT) calculations were undertaken to relate the structures of the chemical constituents to their reactivities. The molecular docking results showed that the compounds identified in the GC-MS analysis interacted perfectly with the drug targets, Cyclohexadecane, 1,2-diethyl-, lunamarin and Cyclopenteno[4.3-b]tetrahydrofuran, 3-[(4-methyl-5-oxo-3-phenylthio) tetrahydrofuran-2-yloxymethylene]- gave the highest negative binding energy with the 4oar cancer protein target , lunamarin showed the best negative binding affinity  in the 4azu cancer protein while Benzo[h]quinoline, 2,4-dimethyl- showed the highest negative binding affinity  in 2dsd protein. SwissADME prediction results showed that the compounds have good pharmacokinetics, and pharmacodynamic properties: none of them violated more than one of Lipinski’s rule, DFT calculations showed good relationship between the compounds and their reactivities. The results obtained from the experiments revealed that compounds contained in Curcuma longa could exert positive effects towards the inhibition of cancer cells.