Can reaction with amino acid turn Dimefox or Fluoroacetamide to nontoxic derivative: in Silico Study

Abstract

To answer the title question, two ways can be applied. The first way is the experimental methods through using multistep, various techniques, different chemicals, characterization instruments, time, cost, and environmental considerations, and in vitro–in vivo testing. The second way is in Silico calculation. In this path of working, all steps, instruments, testing, chemicals …etc. will be canceled and only evaluate the numerical results to qualify any chemical to be a drug. The above points encourage me to take a hypothetical reaction between two insecticides (Dimefox (D) and Fluoroacetamide (F)) and several amino acids (aspartic acid, glutamic acid, glycine, alanine, phenylalanine, valine, isoleucine, proline, and methionine). The resulted P-N or C-N derivatives were subjected to ADMET and Druglikeness predications. They showed various important notes like increasing water solubility, mutagen character of Ames test to all 20 compounds, non–inhibition predication to P-glycoprotein, non–inhibition character of CYP-2C19 and CYP-2C9 except F. Many of 20 compounds showed negative response to Mouse or Rat Carcinogenic test, TA100-10RLI, TA100-NA, TA1535-10RLI, and TA1535-NA beside low risk to hREG inhibition. The other calculated characters were varied with influence of polarity, surface area, hydrogen bonding, and molecular structure. So, if these 18 compounds, if they formed in any biological system or in lab, have a toxic character.