Sürdürülebilir Kalkınma Amaçları

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Araştırmacılar(2)

• Çatır, Mustafa
• Yavuz, Sevtap Caglar

• ArticleAçık Erişim2024/r/ebyu/19092
  Quantum Chemical Computations, Molecular Docking, and ADMET Predictions of Cynarin

  Yavuz, Sevtap Çaglar

  Cynarin (1,3-o-dicaffeoylquinic acid) is one of the biologically active functional food components which is the most well-known caffeoylquinic acid derivative found in artichoke. The structural and electronic features of cynarin compound were investigated theoretically using density functional theory (DFT). The highest occupied molecular orbital (HOMO) and the least occupied molecular orbital (LUMO) are the most significant orbitals in molecules, these orbitals are quite helpful to know several molecular features such as the chemical reactivity, kinetic stability, electronegativity, chemical potential, electrophilicity index, chemical hardness and softness and electronegativity. Molecular orbital analysis HOMO-LUMO was used to explore the stability of the molecule. Moreover, physicochemical properties, drug-likeness, and toxicity estimation of the cynarin compound were appraised owing to ADMET (including absorption, distribution, metabolism, excretion, and toxicology). Molecular docking was carried out to examine the biological activity of the cynarin compound. 5A19, a liver cancer biomarker, is human methionine adenosyl-transferase enzymes. Cynarin-methionine adenosyl-transferase enzyme binding energy value was calculated as -7.9 kcal/mol. As a result, this in silico study confirmed that cynarin has the potential to be a drug by revealing its protective effect against liver diseases.

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• ArticleAçık Erişim2023/r/ebyu/19995
  Molecular Docking and Reactive Sites Identification (Homo–Lumo, Mep) of Allicin and Diallyl Disulfide: Potential Anticancer Inhibitor

  Yavuz, Sevtap Çaglar

  Natural products have historically made a significant contribution to pharmacotherapy, especially for cancer diseases. Garlic contains a variety of bioactive molecules with anticancer effects, including allicin and diallyl disulfide. In this study, optimization computations were performed in the Gaussian 09 W utilizing the DFT with functional B3LYP method/6-31++G(d,p) basis set for allicin and diallyl disulfide. Drug-likeness and ADME-Tox properties were examined. Molecular docking was achieved to research the biological knowledge of allicin and diallyl disulfide. The protein preferred in these computations is the crystal structure of the 5XGN, EGFR mutants T790M/C797S complex. The binding energies for the allicin and diallyl disulfide molecules-EGFR mutants T790M/C797S complex were computed as -8.3 kcal/mol and -8.2 kcal/mol respectively. Meaningful results were achieved for these two compounds.

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• ArticleAçık Erişim2023/r/ebyu/19194
  Microwave-Assisted Fabrication of Pd, Co and Ni Nanoparticles Modified-SiO2; as Catalysts in the Reduction Reaction of Organic Pollutants

  Dayan, Serkan; Yavuz, Sevtap Çaglar; Yavuz, Emre

  Nanomaterials have been used in catalytic degradation of organic pollutants also act as catalysts in for many years. Due to excellent catalytic performances of metal-based nanoparticles, these materials have been used extensively in various hybrid catalyst synthesis. The main subject of this study, heterogeneous catalysis is a low cost and multi-purpose process for many pollutants. Catalytic degradation of organic pollutants such as; 2-nitrophenol, quinolin yellow and rhodamine B was investigated by using Ni, Co, Pd nanoparticles modified SiO2 based nanomaterials. The co-doping effect on the prepared nanomaterials has been investigated with different characterization methods in terms of structural and morphological features: scanning electron microscopy, UV/vis absorption spectroscopy, energy-dispersive X-ray spectroscopy and foruier-transform infrared spectroscopy. The highest catalytic reduction efficiencies (97.6% and 97.5%) for 2-nitrophenol and rhodamine B was obtained by Pd-PEG-AP@SiO2 respectively. The synthesized Co-PEG-AP@SiO2 illustrated higher catalytic reduction efficiency for quinolin yellow (70.1%) at the end of 60s. The prepared M-PEG-AP@SiO2 nanomaterial (M: Pd,Co,Ni) can be able to utilized degradation of organic contaminants effectively.

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• ArticleYalnız künye2022/r/ebyu/20116
  Theoretical electronic properties, admet prediction, and molecular docking studies of some imidazole derivatives

  Yavuz, Sevtap Çaglar

  Imidazole is a significant component of heterocyclic compounds and is employed in a wide range of practices. It is recognized that different imidazole-based constructions exhibit various biological activity features. Ten imidazole derivatives prepared from phenylglyoxal monohydrate and different guanylhydrazones were designed in our previous publication. This study was focused on the structural/electronic properties of these known imidazole derivatives. The molecular geometry of the compounds was calculated using Spartan 10 software and the structure was optimized using the DFT/B3LYP method with the 6-31G** basis set ground state. Also, in silico evaluation of imidazole derivatives was carried out using UCSF Chimera and AutoDock Vina software. The protein used in these calculations is the crystal structure of the 3SN6, beta2 adrenergic receptor-Gs protein complex, responsible for the hormonal regulation of adenylate cyclase.

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