TY - JOUR T1 - In Silico Analysis of Some Phytochemicals as Potential Anti-cancer Agents Targeting Cyclin Dependent Kinase-2, Human Topoisomerase IIa and Vascular Endothelial Growth Factor Receptor-2 JF - bioRxiv DO - 10.1101/2020.01.10.901660 SP - 2020.01.10.901660 AU - Bishajit Sarkar AU - Md. Asad Ullah AU - Syed Sajidul Islam Y1 - 2020/01/01 UR - http://biorxiv.org/content/early/2020/01/13/2020.01.10.901660.abstract N2 - Cancer is caused by a variety of pathways, involving various types of enzymes, among them three enzymes: cyclin dependent kinase-2 (CDK-2), human topoisomerase IIa and vascular endothelial growth factor receptor-2 (VEGFR-2) are three most common enzymes that involve in the cancer development. Although various drugs are available in the market, plant sources are known to contain a wide variety of agents that can be used to fight against cancer. In this experiment, total thirty compounds (ten compounds for each of the mentioned enzyme group) were analysed against the mentioned enzymes using various tools of in silico biology like molecular docking study, druglikeness property experiment, ADME/T test, PASS prediction and P450 site of metabolism prediction, pharmacophore modelling, DFT calculations and molecular dynamics simulation study to determine one best ligand (total three ligands for three enzymes) that have the capability to inhibit each of the mentioned enzymes. Form the experiment, epigallocatechin gallate was found to be the best ligand to inhibit CDK-2, daidzein showed best inhibitory activities towards human topoisomerase IIa and quercetin gave best performances against VEGFR-2 and they were also found to be quite safe and effective agents to treat cancer. ER -