Cytotoxicity, Anti-microbial activity and molecular docking simulation of novel Bis-chalcones linked to tetrahydro-[1,2,4]triazolo[3,4-a] isoquinoline moiety

Novel series of bis(tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)-3-arylprop-2-en-1-one) derivatives were prepared and their structures were confirmed by several spectral tools. Chalcone 11 was selected for our studies as an example of the series. Molecular docking studies revealed that compound 11 interacted with the active site of two members of inhibitor apoptotic proteins, XIAP-BIR3 and cIAP1- BIR3 with good energy score. Compund 11 showed three types of interactions with the active site of XIAP-BIR3.While compound 11 interacted with cIAP1-BIR3 through four modes of binding.  Cytotoxicity test was done on colon carcinoma cell line (HCT116) and hepatic carcinoma cell line (HepG2). Compound 15 showed moderate activity against HCT116 at 100 and 50µg/ml with % inhibition 68.4% and 67.45% respectively. Compound 11showed percent of cytotoxic inhibition of 75% and 71% for HCT116 and HEPG2 respectively, at 100 µg/ml.  Anti-microbial activity showed that compounds 8 and 11 displayed moderate activity againstS. aureus with inhibition zones 12.3 and 15.6 mm, respectively, comparing to ampicillin positive control (22 mm).