Akademik Veri Yönetim Sistemi
TURKISH PHYSICAL SOCIETY 37 th INTERNATIONAL PHYSICS CONGRESS, Muğla, Türkiye, 1 - 05 Eylül 2021, ss.83
Researchers are paying attention to barbituric acid and its synthetic derivatives because of their
unique structural features and pharmaceutical uses. By substituting in the C5 and N1/N3 positions of
the barbituric acid ring, various derivatives of barbituric acid were obtained, yielding compounds
with a wide range of biological activities, including antibacterial, antioxidant, enzymetyrosinase
inhibitors, and selective oxidizing agents for the synthesis of unsymmetrical disulfide [1-2]. Several
freely accessible computational tools are currently available via the Internet, based on chemical
similarity assessment (ChemProt, SuperPred, SEA, SwissTargetPrediction, and TargetHunter) or
machine learning methods (ChemProt and PASS), that predict versatile profiles of drug-like
compounds. Among these tools, PASS (prediction of activity spectra for biologically active
structures) has the highest sensitivity value [3]. For this reason, PASS was preferred in this study.
Firstly, [1,3-dimethyl-5-[(2,6-dimethylphenylamino)-methylene] pyrimidine-2,4,6-trione compound
was synthesized according to literature [4]. Its molecular and crystal structure was solved by the
single-crystal X-ray diffraction method. The compound crystallizes in the Monoclinic crystal system
and its space group is P21/n. Afterward, biological activity estimation studies were performed using
PASS online software. Biological activity predictions indicate that CYP2H substrate (Pa: 0.749 and
Pi: 0,026), Ubiquinol-cytochrome-c reductase inhibitor (Pa: 0,627 and Pi: 0,096), Nicotinic
alpha6beta3beta4alpha5 receptor antagonist (Pa: 0,568 and Pi: 0,085), Kidney function stimulant
(Pa:0.55 and Pi: 0.066) and Acylcarnitine hydrolase inhibitor (Pa: 0,524 and Pi: 0,058) activities of
the compound. In addition, 14 barbiturate compounds were obtained from “CSD (Cambridge
Structural Database)”, biological activity estimates were made using PASS online and the results
were compared.
This work was supported by “Scientific Research Project Unit (BAP) of Dokuz Eylül University”
(Project No: 2019.KB.FEN.36).
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