MOLECULAR DOCKING STUDIES OF BIOACTIVE COMPOUNDS FROM CLOVE (SYZYGIUM AROMATICUM) ON METABOLIC REGULATORS IN CANCER

MOLECULAR DOCKING STUDIES OF BIOACTIVE COMPOUNDS FROM CLOVE (SYZYGIUM AROMATICUM) ON METABOLIC REGULATORS IN CANCER

ABSTRACT

Bioactive components of dietary herbs and spices are promising chemopreventive agents in cancer. This study focused on evaluating the binding characteristics of some previously reported compounds from clove to some key metabolic regulators (AMPK, Akt1, PI3K, and LKB1) in cancer. To this end, the crystal structures of receptors and the ligands were retrieved from the protein databank and PubChem database respectively, prepared using Autodock tools and docked using BINDSURF in order to find the binding sites and characterize the ligand- protein complexes. Results revealed that, limonin, oleanolic acid, myricetin and isohamnetin exhibited higher affinity binding than the standard drug metformin with the proteins. Evaluation of ligand-protein complexes revealed involvement of multiple interactions such as hydrogen bonds, hydrophobic interactions and van der Waals forces, depending on the amino acid composition of binding sites and chemical properties of the compounds. While limonin exhibits hydrogen bonding with specific amino acid residues of AMPK (ARG298 and SER241), PI3K (HIS295 and ARG849), and LKB1 (ARG55, SER58, and ARG18); isorhamnetin bonds with AMPK (SER255, SER315, HIS297 HIS150 and SER313) and AKT1 (THR211 and THR82); and oleanolic acid bonds with PI3K (ALA822, LEU823, SER824, ILE828 and GLU880) and LKB1 (ASN42 and ASP124). In conclusion, limonin, isorhamnetin, and Oleanolic acid from clove, which exhibited high affinity interactions with multiple metabolic regulators in silico may be exploited as important nutraceuticals in targeting Warburg effects in cancer. However, in vitro and in vivo studies are needed to validate such a claim.

Salem University Journals

Salem University Journals

Salem University Journal of Life Sciences 2019, Vol.1, No.1, pp 1-18 ISBN: 9789785877585

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