Docking, QSAR studies and preparation of some1,4-dihydropyridine derivatives as anti-cancer agents

Abstract

In this research 40 derivatives of 1,4-dihydropyridine were designed by using ACD Lab and descriptors were calculated. A QSAR equation was obtained from reported biological activities from literature review. The QSAR equation was used to predict the anti-cancer activity of the designed compound, synthesized compounds (XII) and (XX) showed high value in biological activity measure (TGI) 120 and 48 respectivly. Docking studies of 1,4-dihydropyridine derivatives as anti-cancer agent were performed to study their efficacy against liver cancer, and according to its results, some of 1,4-dihydropyridine derivatives were prepared the prepared compounds were (I,II,III,IV,V,VI,VII and VIII). The synthesized compounds were characterized there physical property (melting point) the results of melting point were (175-178), (168-170), (148-151), (252-256), (170-174), (152-156), (204-206) and (211-214) respectively. Chromatographic techniques (TLC) used also to characterized synthesized compounds and instrumentally by using IR spectroscopy and UV spectroscopy. In the Docking process the synthesized compounds were placed in appropriate configuration to interact with receptor (4o6w) which affected HepG2 cells causes liver cancer as a result of interaction of the synthesized compounds with receptor compound (XXXV) AND(XXXVIII) shows activity approximately similar as the standard compound doxorubicin 4 interaction for both