SCREENING OF NOVEL AMINOPYRIMIDINE DERIVATIVES AGAINST HUMAN CDK-8 ENZYME: AN INSILICO APPROACH

The Human CDK8-CYCC in complex with compound 4: N-methyl-4-(4-pyridyl)-1H-pyrrole-2-carboxamide (PDB ID: 5XQX) was obtained from Protein Data Bank . These aminopyrimidine compounds are designed insilico with help of Chemsketch. The molecular docking study was performed using AutoDock vina software. The active binding site of the compounds were screened in the Biovia-2019.ds2019client. The pharmacokinetics and physiochemical properties were calculated in SwissADME. The toxicity of the compound is studied by using PreADME and PreTox-Ⅱ Prediction software.The designed compounds shows a better binding affinity than the standard drug 5-fluro uracil and based on the toxicity studies performed , the compounds are non-toxic in nature. This study leads to the development of novel aminopyrimidine derivatives as anticancer agent against Human cyclic dependent kinase (CDK-8) enzyme.