INSILICO DETERMINATION OF ANTI CANCER ACTIVITY OF PHYTOCHEMICAL FROM CLOVE (Syzygium aromaticum L) SEED

Abstract

Syzygium aromaticum seed from the family of Myrtaceae is a highly priced natural spice used in preparation of food which have been acclaimed and reported by previous researchers to have anticancer activities potentials. Due to the rising burden of cancer worldwide its severity and fatality coupled with side effects of synthetic drugs calls for an alternative treatment solution. Hence the current research studied the phytocompounds from the seed by extracting and screening the compounds using solvent maceration method and gas chromatography coupled to mass selective detector respectively to extract, identify and quantify the component phytochemicals present in the seed. Site directed multi-ligand docking of the identified compounds was performance on progesterone receptor protein responsible for breast cancer development using the compounds from GCMS results and compared with four standard breast cancer drugs by molecular docking method. The result showed that the alpha cubebene (-7 kcal/mol), Velerena -4, 7- (II) diene (-7.1 kcal/mol), caryophyllene (-7.4 kcal/mol), caryophyllene oxide (-7.4 kcal/mol), dibutyl phthalate have binding affinity close to the standard breast cancer drugs Abemaciclib (-8.3), Anastrozole (-7.2 kcal/mol) and Paclitaxel (-8.8 kcal/mol) and they have better binding affinity than the drug Cyclophasphamide (-5.6 kcal/mol). The result also revealed that some compounds from the GC-MS were found to have a binding affinity closer tothat of thecocrystallized ligand (-10.7 kcal/mol). Other compounds from clove seed showed favourable docking scores in comparison with the drugs as many of the compounds have docking scores of more than (-6 kcal/mol) suggesting that the compounds have anti breast cancer activities since their amino acids showed hydrogen bonding corresponding to that on the binding site