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Öğe Artificial Neural Network and Multiple RegresAnalysis Applied to 2D-QSAR Studies: the Caof Imidazolidine-2,4-dione as PTP1B Inhibito(Department of Science and Technology, 2024) Aggoun, Siham; Belaidi, Salah; Ghamri, Meriam; Kerassa, Aicha; Cinar, Mehmet; Yamari, Imane; Abchir, OussamaIn this investigation, we undertook a comprehensive quantitative structure-activity relationship (QSAR) analysis using both modern artificial neural network (ANN) methods and classical multiple linear regression methods (MLR). Our primary focus was on revealing the intricate connection between antidiabetic activity and the molecular structure of thirty-nine imidazolidine-2,4-dione derivatives. The B3LYP hybrid functional and 6-31G (d) basis set computed electronic properties at the quantum level. Rigorous benchmarking against experimental data validated the reliability of our quantum theory approach. Our statistical model effectively predicted activities closely aligned with experimental antidiabetic activities, quantified by the IC50 values. They also revealed a significant superiority of the ANN architecture (6-4-1) over the MLR method. This study stands as a meaningful contribution to the field, providing valuable insights for designing new antidiabetic drugs, particularly as potential inhibitors of tyrosine phosphate 1B (PTP1B). The explicit articulation of our primary aim and emphasis on the study’s significance underscore its potential impact on advancing drug development within the realm of antidiabetic therapeutics. © 2024, Department of Science and Technology. All rights reserved.Öğe Determination of the molecular structure and spectroscopic properties of capsaicin(Pergamon-Elsevier Science Ltd, 2023) Cinar, Mehmet; Alum, Bunyamin; Alum, Zuhal; Sakar, ErdemIn this study, the ground state molecular structure and spectroscopic features of cis-and trans-forms of capsaicin were investigated using DFT (B3LYP) invoking 6-311++G(d,p) basis set. The optimized geometry of capsaicin was determined for the isolated molecule in a vacuum, and then the vibrational spectra -IR and Raman-were obtained, and the assignments of fundamental vibrational modes were done. By applying the GIAO method, proton and carbon chemical shifts were computed for the gas and solvated phases. Besides using the TD-DFT, the Hirshfeld surface and Molecular Electrostatic Potential surfaces were obtained and evaluated to understand the electronic properties. The Total and partial density of state (TDOS and PDOS) spectra were also examined. All obtained computational results were compared with the previously reported experimental data. A high accuracy was obtained for the ground state geometrical structure, and thus, the vibrational frequencies especially lie on the finger print region are predicted also with a high correlation. Similarly, the optimization of chemical shift values calculated by considering solvent effects with experimental data were found as high R2 values of 0.9953 and 0.9455 for C and H atoms, respectively. This comparison shows that the DFT method precisely predicts capsaicin's molecular and spectroscopic characteristics.Öğe Diltiazem and Verapamil: Combined experimental and computational approaches to structural and spectroscopic characterization(Elsevier, 2024) Cinar, Mehmet; Can, Sumeyra; Baris, Ozlem; Demirci, Cigdem ElifDiltiazem and Verapamil are two important drug molecules in a separate group of Calcium Channel Blockers. The purpose of this work is to determine and compare the structural and spectroscopic properties of these two molecules using a number of experimental techniques and quantum chemical calculations. Compounds were characterized spectroscopically using FT-IR, Raman, NMR (1H, 13C, and DEPT), and UV-vis methods. Further-more, the Density Functional Theory (DFT) method, Becke's three-parameter hybrid functional (B3LYP), and the 6-311++G(d,p) basis set were used to determine the ground state geometric structures of molecules, and the spectroscopic properties of the obtained optimum structures were investigated computationally. The optimization studies performed under vacuum circumstances and for the isolated molecules were found to be very close to the experimental results. In fact, r.m.s. values were discovered for Diltiazem and Verapamil with bond lengths of 0.013 and 0.024, and bond angles of 1 degrees and 2 degrees, respectively. The vibration characteristics of the compounds were discovered using the collected FT-IR and Raman spectra, and significant vibrational modes were assigned. After scaling, it was revealed that the quantum chemical data was congruent with the experimental ones, and that the characteristic vibrational modes were appropriately predicted. DFT calculations effectively determine molecules' structures due to internal consistency, despite being slightly distant from experimental data. Theoretical values for carbon and hydrogen atoms are better in agreement with observed values when scaling with 0.92 and 0.90. From the UV-vis spectra, Diltiazem HCl absorbance peaks were found at 207 and 237 nm, whereas Verapamil HCl absorbance peaks were identified at 203, 229, and 278 nm. When the theoretical calculations and experimental findings were compared, the anticipated absorption peaks were found to have shifted nearer the visible area. Furthermore, Hirshfeld surfaces and Molecular Electrostatic Potential surfaces were obtained and analyzed in order to better understand the electronic characteristics. The TDOS and PDOS (total and partial density of state) spectra were also studied. Finally, using the HOMO and LUMO energy values, the critical chemical parameters were evaluated, and it was discovered that both molecules had positive electron affinity and electro-negativity values, indicating that they will accept electrons when the electron-nucleus attraction exceeds the electron-electron repulsion.Öğe STRUCTURAL INVESTIGATION, DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS APPLIED ON 1,2,3-THIADIAZOLE DERIVATIVES, WITH KINASE INHIBITORS ACTIVITY(Editura Acad Romane, 2017) Oukil, Oualid; Tchouar, Noureddine; Belaidli, Salah; Salah, Toufik; Cinar, MehmetAll calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initiolHF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base). Also, the multi-parameter optimization (MPO) methods and structure activity/property relationship studies were carried out on twenty-one molecules of 1,2,3thiadiazole derivatives which are potent VEGFR-2/KDR kinase inhibitors. In the present work results such as net charges, bond lengths, dipole moments, QSAR properties, Lipinski's parameters, Lipophilic Efficiency (LipE), have been calculated and discussed.Öğe A TRENDLINE ANALYSIS FOR HEALTHCARE EXPENDITURE PER CAPITA OF OECD MEMBERS(Yildiz Technical Univ, 2020) Atalan, Abdulkadir; Cinar, Zeliha; Cinar, MehmetThe aim of this study was to predict the per capita health expenditures (HE PC) of OECD countries for the future. Datasets were used to evaluate the accuracy of HE PC estimation of OECD members from 2000 to 2017 shared online by OECD DATA in this study. Forecasting calculations about HE PC cover the years 2018-2025. Estimation series method derived by trend-line equations was used to make any predictions for the future years in the methodology part of the present research. A trend line analysis by generating one linear equation and seven non-linear equations was carried out within this study. The minimum value of the amount of the HE PC was counted as $3,930.13 with the 4th order equation for the year 2018 and the highest amount was calculated as $5,760.47 for the year 2025 with the equation of exponential distribution. The average amount of the HE PC was calculated as $4,616.62 which can be argued as a decrease in the budget allocated for the HE PC. The minimization of the standard error of the mean level was the secondary goal of the work in order to ensure that the results obtained for estimation were consistent with the data used. Predictive equations for HE PC values were found to be suitable for use as a consistent analysis tool for future outcomes. It can be emphasized that there is no drawback in the use of estimation equations for other indicators in the field of healthcare, as only the use for HE PC was verified in this study.
