164 results on '"Sert, Yusuf"'
Search Results
152. Conformational and vibrational analysis of 2-, 3- and 4-trifluoromethylbenzaldehyde by ab initio Hartree–Fock, density functional theory and Moller–Plesset pertubasyon theory calculations
- Author
-
Sert, Yusuf, primary, Ucun, Fatih, additional, and Böyükata, Mustafa, additional
- Published
- 2008
- Full Text
- View/download PDF
153. FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid.
- Author
-
Sert, Yusuf, Mahendra, M., Keskinoğlu, S., Chandra, null, Srikantamurthy, N., Umesha, K.B., and Çırak, Ç.
- Subjects
- *
FOURIER transform infrared spectroscopy , *RAMAN spectra , *CARBOXYLIC acids , *COMPUTATIONAL chemistry , *ANTI-HIV agents , *DENSITY functional theory - Abstract
In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000–400 cm −1 ) and Laser-Raman spectra (4000–100 cm −1 ) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee–Yang–Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
- View/download PDF
154. Phenomenological and microscopic analysis of elastic scattering reactions: Be+Al new results.
- Author
-
Sert, Yusuf and Yeğin, Rukiye
- Published
- 2015
- Full Text
- View/download PDF
155. Spectroscopic (FT-IR, Laser-Raman and NMR) and conformational analysis on novel pyrazole β-keto ester compound.
- Author
-
Özdemir, Şahin, Koca, İrfan, Gümüş, Mehmet, Sert, Yusuf, Gökce, Halil, and Kani, İbrahim
- Subjects
- *
PYRAZOLES , *FOURIER transform infrared spectroscopy , *NUCLEAR magnetic resonance spectroscopy , *CONFORMATIONAL analysis , *MOLECULAR structure - Abstract
Our goal in this study is to submit a comprehensive theoretical study of novel compound. Therefore, we perused and analyzed the experimental (real form) and theoretical (gas form) vibrational frequencies for the most stable conformer of title compound. The crystallographic geometry was used for full geometry optimization, followed by a conformational analysis. The experimental FT-IR and Laser-Raman spectra of the studied molecule were taken in the region (4000-400 cm −1 ) and (4000-100 cm −1 ) in gas phase, respectively. For the most stable conformer, the vibrational modes and their assignments and optimized structure parameters (bond lengths, bond angles) were computed by using DFT/B3LYP functional and 6-311++G(d,p) basis set. Gaussian 09W software and GaussView5 interface programs were utilized for all computations. Theoretical mode assignments of the most stable conformer were obtained by using potential energy distribution (PED) with free VEDA 4 software program. The observed FT-IR and Laser-Raman spectra were compared with the calculated theoretical data. The computed vibrational frequencies of C1 conformer were also found in good agreement with the experimental results. The Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) analysis divulge the possibility of charge transfer within the molecule. The proton ( 1 H) and carbon-13 ( 13 C) nuclear magnetic resonance (NMR) chemical shifts were researched for the most stable conformer C1, both experimentally in DMSO-d6 and theoretically in DMSO with integral equation formalism polarizable continuum model (IEFPCM) method. [ABSTRACT FROM AUTHOR]
- Published
- 2018
- Full Text
- View/download PDF
156. Zayıf bağlı çekirdeklerin elastik saçılmasının optik model yaklaşımıyla incelenmesi
- Author
-
Yegin, Rukiye, Sert, Yusuf, and Fizik Ana Bilim Dalı
- Subjects
Fizik ve Fizik Mühendisliği ,Physics and Physics Engineering - Abstract
Bu tez kapsamında 9Be+27Al ve 8B+58Ni sistemlerinin elastik saçılma açısal dağılımları Coulomb bariyerinin yakınında ve üzerindeki farklı enerjilerde fenomenolojik ve mikroskopik potansiyeller kullanılarak optik model çerçevesinde incelendi. Hesaplamaların tamamı FRESCO kodunda analiz edildi. Fenomenolojik optik potansiyeller için karmaşık nükleer potansiyelin reel kısmı Wood-Saxon, imajiner kısmı ise Wood-Saxon kare biçiminde alındı. Mikroskopik optik model hesaplamalarında, 9Be ve 8B un yoğunluk dağılımlarının farklı biçimleri kullanılarak optik potansiyelin reel kısmı double folding metoduyla analiz edildi. Teorik ve deneysel sonuçlar arasındaki uyumdan düşük hata değerleri (χ2/N) elde edildi. Ayrıca reaksiyon tesir kesitleri ve potansiyellerin hacim integralleri ilgili enerjiler için hesaplandı.Anahtar Kelimeler: Egzotik (halo) çekirdekler, Optik model, Folding model In the scope of this thesis, the elastic scattering angular distributions of 9Be+27Al and 8B+58Ni systems were examined at different energies near and above the Coulomb barriers within the framework of Optical Model by using phenomenological and microscopic potentials. All of the calculations were analyzed in FRESCO code. For the phenomenological Optical Model calculations real parts of the complex nuclear potential were chosen Wood-Saxon and imaginary parts of the complex nuclear potential were chosen Wood-Saxon square shapes. In the microscopic Optical Model calculations, we used double folding procedure to calculate the real part of optical potential for different kinds of density distributions of 9Be and 8B. We presented that very good agreement between theoretical and experimental results were obtained with small χ2/N values. Also, the reaction cross sections and volume integrals of the potentials were calculated from the theoretical calculations at relevant energies.Keywords: Exotic (halo) core, Optical model, Folding model 114
- Published
- 2016
157. Correction to: Synthesis of novel carbazole hydrazine‑carbothioamide scaffold as potent antioxidant, anticancer and antimicrobial agents.
- Author
-
Çapan İ, Hawash M, Qaoud MT, Gülüm L, Tunoglu ENY, Çifci KU, Çevrimli BS, Sert Y, Servi S, Koca İ, and Tutar Y
- Published
- 2024
- Full Text
- View/download PDF
158. Synthesis and biological studies of pyrimidine derivatives targeting metabolic enzymes.
- Author
-
Korkusuz E, Sert Y, Arslan S, Aydın H, Yıldırım İ, Demir Y, Gülçin İ, and Koca İ
- Subjects
- Structure-Activity Relationship, Humans, Carbonic Anhydrase Inhibitors pharmacology, Carbonic Anhydrase Inhibitors chemical synthesis, Carbonic Anhydrase Inhibitors chemistry, Cholinesterase Inhibitors pharmacology, Cholinesterase Inhibitors chemical synthesis, Cholinesterase Inhibitors chemistry, Molecular Structure, Aldehyde Reductase antagonists & inhibitors, Aldehyde Reductase metabolism, Carbonic Anhydrase I antagonists & inhibitors, Carbonic Anhydrase I metabolism, Dose-Response Relationship, Drug, Carbonic Anhydrase II antagonists & inhibitors, Carbonic Anhydrase II metabolism, Inhibitory Concentration 50, Pyrimidines pharmacology, Pyrimidines chemical synthesis, Pyrimidines chemistry, Acetylcholinesterase metabolism, Butyrylcholinesterase metabolism
- Abstract
Novel synthesized pyrimidine derivatives were investigated against carbonic anhydrase isoenzymes I and II (hCA I and II), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-glycosidase, and aldose reductase (AR) enzymes associated with some common diseases such as epilepsy, glaucoma, Alzheimer's disease, diabetes, and neuropathy. When the results were examined, novel synthesized pyrimidine derivatives were found to have effective inhibition abilities toward the metabolic enzymes. IC
50 values and Ki values were calculated for each pyrimidine derivative and compared to positive controls. The synthesized novel pyrimidine derivatives exhibited Ki values in the range of 39.16 ± 7.70-144.62 ± 26.98 nM against hCA I, 18.21 ± 3.66-136.35 ± 21.48 nM toward hCA II, which is associated with different pathological and physiological processes, 33.15 ± 4.85-52.98 ± 19.86 nM on AChE, and 31.96 ± 8.24-69.57 ± 21.27 nM on BChE. Also, Ki values were determined in the range of 17.37 ± 1.11-253.88 ± 39.91 nM against α-glycosidase and 648.82 ± 53.74-1902.58 ± 98.90 nM toward AR enzymes. Within the scope of the study, the inhibition types of the novel synthesized pyrimidine derivatives were evaluated., (© 2024 The Authors. Archiv der Pharmazie published by Wiley‐VCH GmbH on behalf of Deutsche Pharmazeutische Gesellschaft.)- Published
- 2024
- Full Text
- View/download PDF
159. Deciphering the Biophysical Properties of Ion Channel Gating Pores by Coumarin-Benzodiazepine Hybrid Derivatives: Selective AMPA Receptor Antagonists.
- Author
-
Qneibi M, Hawash M, Gümüş M, Çapan İ, Sert Y, Bdir S, Koca İ, and Bdair M
- Subjects
- Humans, Animals, HEK293 Cells, Biophysical Phenomena, Receptors, AMPA metabolism, Receptors, AMPA antagonists & inhibitors, Benzodiazepines pharmacology, Benzodiazepines chemistry, Ion Channel Gating drug effects, Coumarins pharmacology, Coumarins chemistry
- Abstract
In the 1980s, the identification of specific pharmacological antagonists played a crucial role in enhancing our comprehension of the physiological mechanisms associated with α-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptors (AMPARs). The primary objective of this investigation was to identify specific AMPA receptor antagonists, namely 2,3-benzodiazepines, that function as negative allosteric modulators (NAMs) at distinct locations apart from the glutamate recognition site. These compounds have exhibited a diverse array of anticonvulsant properties. In order to conduct a more comprehensive investigation, the study utilized whole-cell patch-clamp electrophysiology to analyze the inhibitory effect and selectivity of benzodiazepine derivatives that incorporate coumarin rings in relation to AMPA receptors. The study's main objective was to acquire knowledge about the relationship between the structure and activity of the compound and comprehend the potential effects of altering the side chains on negative allosteric modulation. The investigation provided crucial insights into the interaction between eight CD compounds and AMPA receptor subunits. Although all compounds demonstrated effective blockade, CD8 demonstrated the greatest potency and selectivity towards AMPA receptor subunits. The deactivation and desensitization rates were significantly influenced by CD8, CD6, and CD5, distinguishing them from the remaining five chemicals. The differences in binding and inhibition of AMPA receptor subunits can be attributed to structural discrepancies among the compounds. The carboxyl group of CD8, situated at the para position of the phenyl ring, substantially influenced the augmentation of AMPA receptor affinity. The findings of this study highlight the potential of pharmaceutical compounds that specifically target AMPA receptors to facilitate negative allosteric modulation., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)
- Published
- 2024
- Full Text
- View/download PDF
160. Synthesis of novel carbazole hydrazine-carbothioamide scaffold as potent antioxidant, anticancer and antimicrobial agents.
- Author
-
Çapan İ, Hawash M, Qaoud MT, Gülüm L, Tunoglu ENY, Çifci KU, Çevrimli BS, Sert Y, Servi S, Koca İ, and Tutar Y
- Abstract
Background: Carbazole-based molecules containing thiosemicarbazide functional groups are recognized for their diverse biological activities, particularly in enhancing therapeutic anticancer effects through inhibiting crucial pathways. These derivatives also exhibit noteworthy antioxidant properties., Objectives: This study aims to synthesize, characterize, and evaluate the antioxidant and anticancer activities of 18 novel carbazole derivatives., Methods: The radical scavenging capabilities of the compounds were assessed using the 2,2-diphenyl-1-picrylhydrazyl assay. Antiproliferative activities were evaluated on MCF-7 cancer cell lines through viability assays. Additionally, the modulation of the PI3K/Akt/mTOR pathway, apoptosis/necrosis induction, and cell cycle analysis were conducted for the most promising anticancer agents., Results: nine compounds showed potent antioxidant activities with IC
50 values lower than the positive control acarbose, with compounds 4 h and 4y exhibiting the highest potency (IC50 values of 0.73 and 0.38 µM, respectively). Furthermore, compounds 4o and 4r displayed significant anticancer effects, with IC50 values of 2.02 and 4.99 µM, respectively. Compound 4o, in particular, exhibited promising activity by targeting the PI3K/Akt/mTOR signaling pathway, inhibiting tumor survival, inducing apoptosis, and causing cell cycle arrest in MCF-7 cell lines. Furthermore, compound 4o was showed significant antimicrobial activities against S. aureus and E. coli, and antifungal effect against C. albicans. Its potential to overcome drug resistance through this pathway inhibition highlights its promise as an anticancer agent. Molecular docking simulations supported these findings, revealing favorable binding profiles and interactions within the active sites of the enzymes PI3K, AKT1, and mTOR. Moreover, assessing the druggability of the newly synthesized thiosemicarbazide derivatives demonstrated optimal physicochemical properties, further endorsing their potential as drug candidates., (© 2024. The Author(s).)- Published
- 2024
- Full Text
- View/download PDF
161. Heterojunction solar cell based on donor-acceptor pi-conjugated naphthalene bisbenzimidazole, perylene bisbenzimidazole, and naphthalene imidazole: A spectroscopic, microscopic and DFT assessment.
- Author
-
Unsalan O, Sert Y, Altunayar-Unsalan C, and Erten-Ela S
- Abstract
This study represents detailed vibrational analysis of naphthalene bisbenzimidazole (NBBI), perylene bisbenzimidazole (PBBI), and naphthalene imidazole (NI) by vibrational spectroscopic (Fourier Transform Infrared (FT-IR) and Raman), Atomic Force Microscopic (AFM) and quantum chemical studies for the first time. These sorts of compounds provide an opportunity to build potential n-type organic thin film phototransistors which can be used as organic semiconductors. Optimized molecular structures and vibrational wavenumbers of these molecules in their ground states have been calculated by Density Functional Theory (DFT) using B3LYP functional with 6-311++G(d,p) basis set. Finally, theoretical UV-Visible spectrum was predicted and Light Harvesting Efficiencies (LHE) were evaluated. AFM analysis revealed that PBBI has the highest surface roughness thus exhibits an increase in high Jsc value and high conversion efficiency., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)
- Published
- 2023
- Full Text
- View/download PDF
162. Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ( E )-4-(4-methylbenzyl)-6-styrylpyridazin-3( 2H )-one as anticancer agent.
- Author
-
El Kalai F, Çınar EB, Sert Y, Alhaji Isa M, Lai CH, Buba F, Dege N, Benchat N, and Karrouchi K
- Subjects
- Humans, Molecular Dynamics Simulation, Molecular Docking Simulation, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Carcinoma, Non-Small-Cell Lung, Lung Neoplasms, Antineoplastic Agents pharmacology
- Abstract
In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one ( E-BSP ) was synthesized via Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4,5-dihydropyridazin-3(2H)-one. The molecular structure of E - BSP was confirmed by using FT-IR,
1 H-NMR,13 C-NMR, UV-vis, ESI-MS, TGA/DTA thermal analyses and single crystal X-ray diffraction. The DFT/B3LYP methods with the 6-311++G(d,p) basis set were used to determine the vibrational modes over the optimized structure. Potential energy distribution (PED) and the VEDA 4 software were used to establish the theoretical mode assignments. The same approach was used to compute the energies of frontier molecular orbitals (HOMO-LUMO), global reactivity descriptors, and molecular electrostatic potential (MEP). Additionally, experimental and computed UV spectral parameters were determined in methanol and the obtained outputs were supported by FMO analysis. Molecular docking and molecular dynamics (MD) simulation analyses of the E-BSP against six proteins obtained from different cancer pathways were carried out. The proteins include; epidermal growth factor receptor (EGFR), Estrogen receptor (ERα), Mammalian target of rapamycin (mTOR), Progesterone receptor (PR) (Breast cancer), Human cyclin-dependent kinase 2 (CDK2) (Colorectal cancer), and Survivin (Squamous cell carcinoma/Non-small cell lung cancer). The results of the analyses showed that the compound had less binding energies ranging between -6.30 to -9.09 kcal/mol and formed stable complexes at the substrate-binding site of the proteins after the 50 ns MD simulation. Therefore, E-BSP was considered a potential inhibitor of different cancer pathways and should be used for the treatment of cancer after experimental validation and clinical trial.Communicated by Ramaswamy H. Sarma.- Published
- 2023
- Full Text
- View/download PDF
163. Triad pyrazole-thiazole-coumarin heterocyclic core effectively inhibit HSP and drive cancer cells to apoptosis.
- Author
-
Gümüş M, Koca İ, Sert Y, Dişli A, Yenilmez Tunoğlu EN, Tutar L, and Tutar Y
- Subjects
- Humans, Phosphatidylinositol 3-Kinases metabolism, Phosphatidylinositol 3-Kinases pharmacology, Phosphatidylinositol 3-Kinases therapeutic use, Thiazoles pharmacology, Pyrazoles pharmacology, Apoptosis, Coumarins pharmacology, Cell Proliferation, Cell Line, Tumor, Carcinoma, Hepatocellular drug therapy, Liver Neoplasms drug therapy, Antineoplastic Agents pharmacology, Antineoplastic Agents therapeutic use
- Abstract
Intensive studies on hepatocellular carcinoma (HCC), which is spreading rapidly around the world and has a high mortality rate, is due to the lack of adequate preventive or curative treatment methods. Treating patients with HCC has become very challenging because of the heterogeneity in the patient population lead activation of different signaling pathways, and pathway crosstalk for patients. Therefore, understanding these molecular mechanisms and combining drugs with molecular therapies to overcome these drawbacks has become an area of utmost importance. In this study, the biological activities of the designed and characterized triad Pyrazole-Thiazol-Coumarin (PTC) compounds were determined by performing cell viability, qPCR array, apoptosis and cell cycle assays. One of the compounds ( PTC10 ) implicitly suppresses multiple pathways (RAS/MAP kinase and PI3K-AKT) simultaneously. This action is provided by (i) arresting cancer cells at G2 phase, (ii) driving cancer cells to apoptosis and (iii) inhibiting HSP network. Remarkably, HSP is an apoptotic factor and help cancer cell to survive. HSP90 also coordinates with Cdk4/Cdc37, therefore inhibiting HSP both drives cells to arrest and apoptosis. ATP hydrolysis and aggregation assay further displayed specific HSP inhibition. Therefore, PTC provides a unique drug template for HCC treatment.
- Published
- 2023
- Full Text
- View/download PDF
164. 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies.
- Author
-
Douche D, Sert Y, Brandán SA, Kawther AA, Bilmez B, Dege N, Louzi AE, Bougrin K, Karrouchi K, and Himmi B
- Abstract
A potential new drug to treat SARS-CoV-2 infections and chloroquine analogue, 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol ( DD1 ) has been here synthesized and characterized by FT-IR,
1 H-NMR,13 C-NMR, ultraviolet-visible, ESI-MS and single-crystal X-ray diffraction. DD1 was optimized in gas phase, aqueous and DMSO solutions using hybrid B3LYP/6-311++G(d,p) method. Comparisons between experimental and theoretical infrared spectra,1 H and13 C NMR chemical shifts and electronic spectrum in DMSO solution evidence good concordances. Higher solvation energy was observed in aqueous solution than in DMSO, showing in aqueous solution a higher value than antiviral brincidofovir and chloroquine. on Bond orders, atomic charges and topological studies suggest that imidazole ring play a very important role in the properties of DD1 . NBO and AIM analyses support the intra-molecular O15-H16•••N17 bonds of DD1 in the three media. Low gap value supports the higher reactivity of DD1 than chloroquine justified by the higher electrophilicity and low nucleophilicity. Complete vibrational assignments of DD1 in gas phase and aqueous solution are reported together with the scaled force constants. In addition, better intermolecular interactions were observed by Hirshfeld surface analysis. Finally, the molecular docking mechanism between DD1 ligand and COVID-19/6WCF and COVID-19/6Y84 receptors were studied to explore the binding modes of these compounds at the active sites. Molecular docking results have shown that the DD1 molecule can be considered as a potential agent against COVID-19/6Y84-6WCF receptors., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2021 Elsevier B.V. All rights reserved.)- Published
- 2021
- Full Text
- View/download PDF
Catalog
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.