Investigation of the Molecules Obtained from Marijuana: Computational Study of Spectral, Structural and Docking

Document Type : Research Paper


There are many chemical molecules whose names are Cannabigerol (CBG), cannabidol (CBD), cannabichromene (CBC), tetrahydrocannabivarin (THCV), cannabigerovarinic acid (CBGV) and cannabidiolic acid (CBDA) derived from Marijuana. Theoretical methods were used to compare the chemical and biological activities of the six major molecules. Molecules were compared with their chemical activities using many parameters obtained by Gaussian program. Density functional theory (DFT) calculation of studied molecules are investigated activity of molecules. Then, 13 C and 1 H NMR and UV-vis spectra were obtained. the UV-Vis spectra of these six molecules using the Gaussain software program on the basis set HF / 6-31 ++ g in different solvents whose name are gas (ε = 1), chloroform (ε = 4.711), methanol (ε = 32.613), dimethyl sulfoxide (ε = 46.826), water (ε = 78.355) and n-methyl formamide-mixture (ε = 181.56) phase. Cannabinoids derivatives are a very important drug in the pharmaceutical world Finally, in the molecular docking, the molecules have been studied for their biological activities against Crystal structure of the Deleted in Liver Cancer 1 (DLC1) whose ID is 3KUQ. The obtained parameters from docking were compared molecules.