ABSTRACT

VEGFR-2 plays a role in proangiogenic activity. An in-silico study was conducted on 1-benzoyl-3-benzylurea lead and its analogue compounds as anticancer by VEGFR-2 inhibition. The purpose of this study is to find QSAR. The prediction of bioavailability and toxicity were performed by ACD-I/Lab. The prediction of activity was performed by MVD 5.0. The result of regression shows that there are nonlinear relationships of bioavailability prediction (F > 70% oral = -1.548 ClogP + 0.198 ClogP2 + 0.125 pKa 0.168 CMR + 3.502) and activity prediction (RS = 1.802 Es + 5.421 ClogP2 44.744 ClogP 11.152). There is also a linear relationship of toxicity prediction (LD-50 Mouse = 7.422 Mw 117.197 pKa + 260.565 π + 4342.379 and LD-50 Rat = 691.028 CMR 21.453 Etot 430.187 π 4775.208). These quantitative equations can be used as foundations for further structural modification to discover a novel anticancer drug with better bioavailability, activity, and minimum toxicity.