Activity Prediction of Various Herbicides against Honey Bee, Avian, and Multiple Human Leukemia, CNS, Ovarian, Prostate Cancer Cell Lines

Abstract

Herbicides classify as chemicals targeting specific biochemical pathways in plants and may influence human or animal health according to their chemistry, concentration, environment, biological target and others. With safety concern, International Agency for Research on Cancer (IARC) classified herbicides and their metabolites as fetal developments may be a consequence of enzymatic inhibition or other mechanisms. Thirty phytotoxins were subjected to online pkCSM website, as a Quantitative Structure Activity Relationship (QSAR) prediction activity against honey bee, avian, and multiple human Leukemia, CNS, Ovarian, Prostate Cancer cell lines. Prediction outcomes were varied and influenced by chemical structure of each tested herbicide. Sulfentrazone having evidence of human non- carcinogenic character (Group E) had hepatotoxicity prediction and cancer cell lines activity less than 5 of Leukemia, CNS, Ovarian, and Prostate. Also, it had CYP1A2 inhibition, negative response of p- glycoprotein, Ames, skin sensitization, renal OCT2, and hERG. All above characters beside low intestinal absorption and Blood- Brain Barrier (BBB) presented encouraging online funding as more structurally safe having active – multiple toxicological and cellular interactions. Simetryn and Simazine that have the same core structure except (-SCH3) group replaced with chloro group gave semi identical results of many calculated characters and inactive materials to cancer cell lines and herbicide activity, honey bee and avian toxicities but not BBB, total clearance, and oral rat chronic (LOAEL) confirming structure influences upon prediction.

Keywords

• admet
• qsar
• leukemia
• cns
• prostate