Sürdürülebilir Kalkınma Amaçları
Yazarlar
Yayınlar
- MakaleAçık Erişim2023Scopus SJRQ2Determination of the molecular structure and spectroscopic properties of capsaicin
Çınar, Mehmet; Alım, Bünyamin; Alım, Zuhal; Şakar, Erdem
In 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.
AtıfScopus16WoS16OpenAlex15
İncele - MakaleYalnız künye2017Scopus SJRQ2Mechanism of capsaicin inhibition of aldose reductase activity
Alim, Zuhal; Kilinc, Namık; Sengul, Bulent; Beydemir, Sukru
Aldose reductase (AR) inhibitors play a vital importance as a potential therapeutic and preventive medicine when it comes to hyperglycemia associated diabetic complications. Additionally, capsaicin is used as a food additive and a drug in a number of diverse clinical trials. The aim of this study is to determine the in vitro inhibition behavior of capsaicin on AR enzyme activity, which was obtained from different rat tissues (heart, kidney, liver, and brain). We showed that AR was inhibited by capsaicin in the micromolar range and noncompetitive manner in all of the tissues. Ki values of capsaicin were found to be 8.87, 264, 535, and 597, respectively, in heart AR, kidney AR, liver AR, and brain AR. In conclusion, capsaicin may be an effective molecule when used in low concentrations to prevent diabetic complications associated with the polyol pathway.
AtıfScopus21WoS19OpenAlex24
İncele