ABSTRACT
Mono-carbonyl analogue of Curcumin (CID 50906864) which causes ER-stress induced apoptosis in Non-Small Cell Lung Cancer (NSCLC) was suspected to be a multi-target small molecule, however its target as angiogenin was unknown. Since it targets angiogenin by binding with the angiogenin P1 catalytic site residues of His13 and Lys40, was used as molecule 1 and as reference for comparing the study with the tyrosine and serine amino acid conjugated with 3-amino uridine nucleoside as molecules 2 and 3 respectively that were designed. The docking revealed the scores of -8.16 Kcal/mole, -7.76 Kcal/mole and -5.57 kcal/mole for the Molecules 3, 1 & 2 respectively, which further stabilized throughout the simulation from 10 to 20 ns. Therefore molecule1 (CID 50906864) could be considered as an effective anti-angiogenic multi-target small organic molecule.
