Open AccessSynthesis and Molecular Docking Studies of Coumarinyl Thiazole as Cell Division Protein Kinase 2 Inhibitor
Author(s) -
J Brindha,
T. F. Abbs Fen Reji
Publication year - 2019
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2019.22106
Subject(s) - chemistry , protein data bank (rcsb pdb) , docking (animal) , autodock , virtual screening , lipinski's rule of five , thiazole , protein–ligand docking , stereochemistry , biochemistry , dock , active site , pharmacophore , computational biology , combinatorial chemistry , enzyme , in silico , medicine , nursing , biology , gene
A series of 2-alkylamino-4-(3-coumarinyl)thiazoles were synthesized, characterized and evaluated their anticancer activity through molecular docking studies. Cell division protein kinase 2 (PDB code: 1KE9) is selected as a target and the compounds which obeys Lipinski rule of five is selected as a ligand. Molecular docking study is carried out using AutoDock Vina in PyRx virtual screening tool. This study revealed that all the compounds are active against the molecular target and compounds 5a and 5c have the highest docking score.