TITLE:
Molecular Docking and Pharmacological Property Analysis of Phytochemicals from Clitoria ternatea as Potent Inhibitors of Cell Cycle Checkpoint Proteins in the Cyclin/CDK Pathway in Cancer Cells
AUTHORS:
Asad Ullah, Nazmul Islam Prottoy, Yusha Araf, Sohana Hossain, Bishajit Sarkar, Ananna Saha
KEYWORDS:
Anticancer, ADME/T, Clitoria ternatea, Docking, Kaempferol, Quercetin
JOURNAL NAME:
Computational Molecular Bioscience,
Vol.9 No.3,
September
6,
2019
ABSTRACT: Cancer comprises a group of diseases which are involved in the aberrant growth of the cells causing disruption of normal body function. Due to the lack of proper sophisticated treatments this nasty disease leads to the death of most of the patients affected with it. Moreover, treatments like chemotherapy involve other post-treatment complications which make them unfavorable for extended use. Medicinal plants possess many phytochemicals of great therapeutic value and many of them are effective in killing cancer cells. These compounds working by variety of mechanisms and in most of the cases exhibit their anticancer potentiality by inhibiting many proteins involved in cell growth and division. Molecular docking is a computational approach which facilitates the finding of the best molecule from a group which may bind with the highest affinity with the intended target by providing a virtual biological system. This process works on the basis of specific algorithm and involves scoring function to rank the molecules that fit with the target. This study has been designed to investigate the potentiality of four phytochemicals from Clitoria ternatea—Kaempferol, Myricetin, P-Hydroxycinnamic acid and Quercetin as inhibitors of two cell cycle checkpoint proteins—Cyclin Dependent Kinase-2 (CDK-2) and Cyclin Dependent Kinase-6 (CDK-6) in Cyclin/CDK pathway. Quercetin and Myricetin docked with higher affinity with CDK-2 and CDK-6 respectively. Drug likeness property analysis and ADME/T test impose computational approach to investigate physicochemical and pharmacological properties of candidate drug molecules. P-Hydroxycinnamic acid performed well in both drug likeness property analysis and ADME/T than Quercetin and Myricetin. So, P-Hydroxycinnamic acid is the best finding of this experiment.