Docking studies and biological evaluation of anti-cancer activity of new 1,2,4-trіаzоle-4Н derivatives

Abstract

In the present work, 25 of novel 1,2,4-triazole(4H) derivatives were evaluated for their anti-tumor activity through docking studies and antitumor screening in vitro. The target protein structures of 1YS1, 1FM6, 1BXL were docked with new 1,2,4-triazole(4H) derivatives provided excellent results. In vitro anticancer activity of the compounds was tested by the National Cancer Institute and some of them have revealed the anticancer activity on leukemia, melanoma, lung, ovarian cancers cell lines. Among tested compounds three samples (3,8,16) showed high antitumor activity level and their in-depth preclinical studies are in progress. N-isopropylanilides of 4-benzyl-5-(4-brom)phenoxymethyl-1,2,4-triazolyl-3yl-merkapto-acetic acid 8 was found to be the most active candidate.