Abstract

Dalal Th.Younis ¹, Ammar H. Al-Sabawi ^1*and Nagham M. Zaki Dawood ²

Computational chemistry has achieved great success in the field of drug design, as it has played an effective role in shortening the effort, money and time to discover compounds with good properties as a proposed drug. The research dealt with the preparation of nine new compounds derived from barbituric acid using simple methods, seven of which are azo compounds and three are ketones prepared from some pharmaceutical carboxylic acids (Indomethacin, Ibuprofen and Mefenamic acid). The chemical formulas were confirmed by physical methods (color change and melting point measurement) and some spectroscopic methods (FT-IR and 1HNMR spectra). Theoretical tests were conducted using the programs (Swiss ADME test) and (cardiotoxicity prediction), where the two programs predicted the unsuitability of some of the prepared compounds as drugs due to their poor kinetic properties in addition to containing toxic parts that affect some functions of the heart muscle. Accordingly, they must be excluded or their composition modified before completing biological and clinical studies.

Azo dye; Barbiturate compounds; Carboxylic acids; Cardiotoxicity test; Swiss ADMEE calculations; theoretical studies

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