Molecular docking studies on the interaction of NCI anticancer analogues with human Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit

摘要

The Research entails the screening of 119 NCI anticancer compounds on lipid kinase P13K-gamma (4FA6) in order to identify chemical agent that best inhibits P13K-gamma a class IB phosphoinositide which is a pro-survival signaling pathway critical in the development of cancer in white blood cells (leukocyte). The Result reported included binding energy (Kcal/mol), inhibition constant and pictorial representation of the docked poses for the most active compounds. The significance of the interaction types involved were highlighted as well as the influence of their frequency on the value of their binding energy calculated using the monte Carlo algorithm from ICM-Pro molsoft program.