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    1,3,4-thiadiazole and 1,2,4-triazole-5-thione derivatives bearing 2-pentyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-one ring: Synthesis, molecular docking, urease inhibition, and crystal structure
    (Wiley, 2022) Gültekin, Ergün; Bekircan, Olcay; Kara,Yakup; Güler, Halil İbrahim; Soylu, Mustafa Serkan
    Two series of 1,3,4-thiadiazole (40a–o) and 1,2,4-triazole-5-thione (41a–l) derivatives bearing a 2-pentyl-5-phenyl-1,2,4-triazole-3-one ring were synthesized and then studied for their urease inhibitory activities using thiourea as a standard drug. Among the two groups, the first group (40a–o) did not show good activity while the second group (41a–l) showed excellent activity. Compound 41j (1091.24?±?14.02?µM) of the second series of compounds showed lower activity than thiourea, while the remaining 11 compounds (41a–i, k, and l) showed better activity than thiourea (183.92?±?13.14?µM). Among the 11 compounds, 41b (15.96?±?2.28?µM) having the 3-F group on the phenyl ring showed the highest inhibitory activity. Urease kinetic studies of 41b, which is the most active compound, determined it to have an un-competitive inhibition potential. Moreover, in silico analysis against urease from jack bean with 27 new heterocyclic compounds and the reference molecule was carried out to see the necessary interactions responsible for urease activity. The docking calculations of all compounds supported stronger binding to the receptor than the reference molecule, with high inhibition constants. In addition, compound 40m was characterized by single-crystal X-ray diffraction analysis. X-ray analysis reveals that the structures of the compound 40m crystallize in the monoclinic P21/c space group with the cell parameters: a?=?10.2155(9)?Å, b?=?22.1709(18)?Å, c?=?21.4858(17)?Å, ??=?99.677(8)°, V?=?4797.0(7)?Å3. X-ray diffraction analyses were also performed to gain insights into the role of weak intermolecular interactions and C-H…X (halogen) interactions in compound 40m that influence the crystal packing.
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    Development of biobased, sustainable and environmentally friendly glycerol ester rosins for the production of thermoplastic road marking paint
    (John Wiley and Sons Inc, 2024) Yılmaz, Bilge; Deniz, İlhan; Fazlı, Hilal; Bekircan, Olcay; Gültekin, Ergün; Pranovich, Andrey
    In recent years, natural rosin derivatives have gained significant importance in the production of sustainable bio-based materials, including thermoplastic road marking paint (TRMP). This study evaluates the use of sustainable natural glycerol ester rosins as bio-based binders in TRMP formulations, specifically focusing on pine, wood, and tall oil rosins. Various analytical techniques, such as FT-IR, TGA, MALDI-TOF-MS and GPC-HPLC, were utilized to analyze both unmodified and glycerol ester rosins. Standard tests, including acid number (mg KOH/g) ASTM D 465-05 and softening point (°C) ASTM E 28-99, were also conducted on the samples. The optimum synthesis conditions for glycerol ester rosins (GER) were determined as follows: a rosin/glycerol molar ratio of 2.54, catalyst/rosin weight ratio of 0.5%, and antioxidant/rosin weight ratio of 1.0%. GPC-HPLC analysis revealed average esterification reaction yields of over 90.85%. Furthermore, TRMPs underwent various tests, including gloss factor (?), chromaticity coordinates (x, y), UVB aging, and softening point (°C). The results demonstrated that GERs exhibited superior performance, especially in the UVB aging test, with all TRMPs classified as UV1 type. These findings highlight the promising potential of GERs derived from different types of rosins in producing sustainable, environmentally friendly, and bio-based next-generation TRMPs.
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    Investigation of the properties of 1,2,4-triazole-3-thione schiff base derivatives by urease inhibition as therapeutic or agrochemical candidate molecules
    (John Wiley and Sons Inc, 2024) Zehir Kırkbir, Gamze; Gültekin, Ergün; Kolcuoğlu, Yakup; Bekircan, Olcay; Çolak, Ahmet
    With the production of bacterial urease, bacteria can provide the best conditions for colonization and survival of the stomach in acidic environment. Due to this reproductive ability, H. pylori can cause various diseases such as cancer, urinary tract infections, and peptic ulcer in human metabolism. Consequently, the discovery of substances that can inhibit urease activity holds great promise for treating certain diseases. In this study, Schiff base derivatives of 1,2,4-triazole-3-thione were synthesized in good to excellent yields. The structures of the obtained compounds were elucidated using spectroscopic techniques, such as FT-IR, ¹H-NMR and ¹³C-NMR. The urease inhibitory activities of the obtained products were evaluated against the reference inhibitor thiourea. Out of these compounds, compound 6 c exhibited the highest inhibitory effectiveness, with an IC?? value of 0.0109 ?M against refenrence inhibitor (IC??=11 ?M). Kinetic studies revealed that compound 6 c acts as a non-competitive inhibitor. According to the results of the docking studies, compound 6 c exhibited the highest binding affinity (with the lowest ?G value as ?8.4 kcal/mol) and efficiently interacted with the enzyme as a potent inhibitor among all the molecules examined in the study.