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    Design, synthesis, spectroscopic characterizations, single crystal X-ray analysis, in vitro xanthine oxidase and acetylcholinesterase inhibitory evaluation as well as in silico evaluation of selenium-based N-heterocyclic carbene compounds
    (Taylor & Francis Inc, 2023) Kaya, Guelsen; Noma, Samir Abbas Ali; Celepci, Duygu Barut; Bayil, Imren; Taskin-Tok, Tugba; Gok, Yetkin; Ates, Burhan
    Herein, eight new NHC-based selenourea derivatives were synthesized and characterized by using spectroscopic method (H-1, F-19, and C-13 NMR, FT-IR), and elemental analysis techniques. These compounds were synthesized by mixing benzimidazolium salts, potassium carbonate, and selenium powder in ethyl alcohol. Additionally, the molecular and crystal structures of the three compounds (1c, 2b, and 2c) were determined using the single-crystal x-ray diffraction (XRD) method. Diffraction analysis demonstrated the partial carbon-selenium double-bond character of these compounds. All compounds were determined to be highly potent inhibitors for AChE and XO enzymes. The IC(50 )values for the compounds were found in the range of 0.361-0.754 mu M for XO and from 0.995 to 1.746 mu M for AChE. The DNA binding properties of the compounds were investigated. These compounds did not have a remarkable DNA binding property. Also, DPPH radical scavenging activities of the compounds were also investigated. Compounds (1c), (2a), (3a), and (3b) exhibited more pronounced DPPH radical scavenging activity when compared to other compounds. Docking studies were applied by using AutoDock 4 to determine interaction mechanism of the selected compounds (1a), (1b), and (3b). The compound (1b) has good binding affinity (-9.78 kcal/mol) against AChE, and (-6.86 kcal/mol) for XO target. Drug similarity properties of these compounds compared to positive controls were estimated and evaluated by ADMET analysis. Furthermore, molecular dynamics simulations have been applied to understand the accuracy of docking studies. These findings and the defined compounds could be potential candidates for the discovery and progress of effective medicine(s) for AChE and XO in the future.In this study, we synthesized selenourea derivatives from N-heterocyclic carbene (NHC) precursors. All compounds were characterized by using NMR, FTIR spectroscopic method, and elemental analysis technique. In addition, the crystal structure of the three compounds was determined using the single-crystal X-ray diffraction method. New selenoura derivatives were tested for their effect to inhibit the xanthine oxidase and acetylcholinesterase enzymes. The DNA binding properties of the Se-NHC compounds were investigated and the compounds did not have significant DNA binding properties. In addition, DPPH radical scavenging activities of Se-NHC compounds were also investigated. All compounds exhibited DPPH radical scavenging activity. Molecular Docking studies using AutoDock 4 were used to determine the interaction mechanism of selected compounds (1a, 1b, and 3b) Drug similarity properties of these compounds compared to positive controls were estimated and evaluated by ADMET analysis. Furthermore, molecular dynamics simulations have been applied to understand the accuracy of docking studies.
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    Insights into solvent effects on molecular properties, physicochemical parameters, and NLO behavior of brinzolamide, a bioactive sulfonamide: A computational study
    (Elsevier, 2022) Serin, Suemeyya; Kaya, Guelsen; Utku, Tugba
    In this study, quantum chemical calculations performed on brinzolamide (BZ), a sulfonamide derivative widely used as an antibacterial and antifungal drug, are presented. The molecular geometry optimizations of BZ were calculated by using both B3LYP functional and HF method with the 6-31G (d, p) basis set via Gaussian software. Since solvent phase behaviors are extremely important especially for drug molecules, calculations were renewed for BZ in ten different solvent environments. Universal solvation model SMD (Solvent Model based on Density) was utilized for solvent phase simulations. Mulliken and natural atomic charges, frontier molecular orbital (FMO) energies, quantum chemical descriptors were studied in detail according to solvent and method variation. In addition, the partition coefficient (logPow) value, which is an important parameter for the activity of the drug candidates, was theoretically estimated according to the relevant formula through the computed values for the water and 1-octanol phases for each methodology. The slightly lipophilic character of the BZ molecule was supported by the obtained values and the molecular lipophilicity potential map prepared by means of Molins-piration Galaxy 3D Structure Generator v2018.01 beta program. In the nonlinear optical (NLO) property anal-ysis, dipole moment (mu tot), mean polarizability (alpha tot), anisotropic polarizability (Delta alpha), and mean first-order hyperpolarizability (beta tot) values of BZ and the solvent effect on these values have been reported. Last, the interaction energies between donor and acceptor orbitals were calculated by the analysis of natural bond or-bitals, and the obtained results were summarized.
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    Lysine-Based Two-Component Organogelator: Naproxen Carrier Soft Material
    (Wiley-V C H Verlag Gmbh, 2023) Colak, Mehmet; Kaya, Guelsen; Adnan Hayaloglu, Ali; Demirel, Nadir; Hosgoeren, Halil
    We demonstrated that N epsilon -alkanoyl-L-lysine ethyl ester/N-alkanoyl-L-phenylalaninate gelling agents were constructed as a two-component gelling strategy and applied as drug carriers in friendly solvents commonly used. Our designs are expected to have an edge in contrast to the other lipid-based systems due to cheap raw materials, reducing the required amount of carrier, low molecular weight, ease of loading, simple dose adjustability, skin spreadability, and improved drug retention times. It could be loaded with Naproxen (Npx) with a high loading efficiency (up to 100 % as a percentage of gelator) without gel disruption. A complementary in vitro drug release study under specific pH was conducted and performed at different drug and gelator concentrations. These results reveal that the release of Npx from the supramolecular organogels was significantly retarded with increasing organogelator engagement from 0.46 % to 0.92 %, the initial release rate considerably reduced, from 18.75 % to 7.21 %, respectively; that is release rate shows a 2.6-fold decrease; this result showed that the gelator concentration could control drug release. whereas the increasing Npx concentration enhanced it. Altogether, this work produces valuable outcomes, which may be relevant to the pharmaceutical industry, suggesting that new platforms may deliver NSAID ( non-steroidal anti-inflammotory drug) molecules. The study showed controlled release of naproxen was achieved with high loading efficiency (up to 100 % in percent gelator) with different drug and gelator concentrations without damaging the gel structure.image