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Article ; Online: Heterojunction solar cell based on donor-acceptor pi-conjugated naphthalene bisbenzimidazole, perylene bisbenzimidazole, and naphthalene imidazole: A spectroscopic, microscopic and DFT assessment.

Unsalan, Ozan / Sert, Yusuf / Altunayar-Unsalan, Cisem / Erten-Ela, Sule

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

2023 Volume 294, Page(s) 122516

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 ... ...

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.
Language	English
Publishing date	2023-02-20
Publishing country	England
Document type	Journal Article
ZDB-ID	210413-1
ISSN	1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425
ISSN (online)	1873-3557
ISSN	0370-8322 ; 0584-8539 ; 1386-1425
DOI	10.1016/j.saa.2023.122516
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Article ; Online: Design, synthesis, molecular docking and biological evaluation of new carbazole derivatives as anticancer, and antioxidant agents.

Çapan, İrfan / Hawash, Mohammed / Jaradat, Nidal / Sert, Yusuf / Servi, Refik / Koca, İrfan

BMC chemistry

2023 Volume 17, Issue 1, Page(s) 60

Abstract: Background: The carbazole skeleton is an important structural motif occurring naturally or synthesized chemically and has antihistaminic, antioxidant, antitumor, antimicrobial, and anti-inflammatory activities.: Objectives: This study aimed to design ...

Abstract	Background: The carbazole skeleton is an important structural motif occurring naturally or synthesized chemically and has antihistaminic, antioxidant, antitumor, antimicrobial, and anti-inflammatory activities. Objectives: This study aimed to design and synthesize a novel series of carbazole derivatives and evaluate their antiproliferative and antioxidant activities. Methods: The synthesized compounds were characterized utilizing HRMS, Results: A series of carbazole derivatives were synthesized and characterized in the current study. Compounds 10 and 11 were found to have a stronger antiproliferative effect than compounds 2-5 against HepG2, HeLa, and MCF7 cancer cell lines with IC Conclusion: Most of the synthesized carbazole derivatives showed promising antiproliferative, antioxidant, and antifibrotic biological effects, and further in-vivo investigations are needed to approve or disapprove these results.
Language	English
Publishing date	2023-06-16
Publishing country	Switzerland
Document type	Journal Article
ISSN	2661-801X
ISSN (online)	2661-801X
DOI	10.1186/s13065-023-00961-y
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Article ; Online: Synthesis, molecular docking, molecular dynamics and evaluation of Drug-Likeness properties of the fused

Çapan, İrfan / Shehu, Abdulmalik / Sert, Yusuf / Çelik, İsmail / Erol, Meryem / Koca, İrfan / Servi, Süleyman

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 6, Page(s) 2492–2503

Abstract: The hybrid molecules bearing heterocyclic structures in the A or D rings of steroids have significant biological activity. 16 ( ...

Abstract	The hybrid molecules bearing heterocyclic structures in the A or D rings of steroids have significant biological activity. 16 (
MeSH term(s)	Humans ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Spectroscopy, Fourier Transform Infrared ; Dehydroepiandrosterone
Chemical Substances	Dehydroepiandrosterone (459AG36T1B)
Language	English
Publishing date	2022-02-08
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2034667
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Article ; Online: Deciphering the Biophysical Properties of Ion Channel Gating Pores by Coumarin-Benzodiazepine Hybrid Derivatives: Selective AMPA Receptor Antagonists.

Qneibi, Mohammad / Hawash, Mohammed / Gümüş, Mehmet / Çapan, İrfan / Sert, Yusuf / Bdir, Sosana / Koca, İrfan / Bdair, Mohammad

Molecular neurobiology

2023

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). ...

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.
Language	English
Publishing date	2023-12-18
Publishing country	United States
Document type	Journal Article
ZDB-ID	645020-9
ISSN	1559-1182 ; 0893-7648
ISSN (online)	1559-1182
ISSN	0893-7648
DOI	10.1007/s12035-023-03871-1
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Article ; Online: Triad pyrazole-thiazole-coumarin heterocyclic core effectively inhibit HSP and drive cancer cells to apoptosis.

Gümüş, Mehmet / Koca, İrfan / Sert, Yusuf / Dişli, Ali / Yenilmez Tunoğlu, Ezgi Nurdan / Tutar, Lütfi / Tutar, Yusuf

Journal of biomolecular structure & dynamics

2023 Volume 41, Issue 23, Page(s) 14382–14397

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 ... ...

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 (
MeSH term(s)	Humans ; Carcinoma, Hepatocellular/drug therapy ; Liver Neoplasms/drug therapy ; 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 ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/therapeutic use
Chemical Substances	Phosphatidylinositol 3-Kinases (EC 2.7.1.-) ; Thiazoles ; Pyrazoles ; Coumarins ; Antineoplastic Agents
Language	English
Publishing date	2023-02-24
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2181643
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Article: Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Dege, Necmi / Gökce, Halil / Doğan, Onur Erman / Alpaslan, Gökhan / Ağar, Tuğgan / Muthu, S. / Sert, Yusuf

Colloids and surfaces. 2022 Apr. 05, v. 638

2022

Abstract: The experimental (x-ray, FT-IR NMR and UV-Vis. Spectral data) and theoretical researches of N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide molecule were conducted in this study. The theoretical quantum computations (the ... ...

Abstract	The experimental (x-ray, FT-IR NMR and UV-Vis. Spectral data) and theoretical researches of N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide molecule were conducted in this study. The theoretical quantum computations (the optimized structure, IR NMR and UV-Vis.) to support experimental data were performed by DFT theory at B3LYP functional and 6–311 + +G(d,p) basis set. The optimized and IR calculations were done in the gas phase, while theoretical NMR was performed in Dimethyl Sulfoxide (DMSO-d₆) solvation. A variety of solutions were used to explore the UV-Visible spectrum using the TD-DFT method. The Potential Energy Distribution analysis (PED) of the title compound was performed with VEDA4 analysis and these assignments were compared with the experimental FT-IR spectrum. Hirshfeld surface analysis of the molecule by using crystal information file was carried out with Crystal Explorer the program. Additionally, over the check point file of the molecule HOMO, LUMO, MEP analyses were performed. Finally, the molecular docking calculations and drug-likeness properties were conducted according to the five rules of Lipinski.
Keywords	X-radiation ; dimethyl sulfoxide ; potential energy ; solvation ; spectral analysis
Language	English
Dates of publication	2022-0405
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	1500517-3
ISSN	0927-7757
ISSN	0927-7757
DOI	10.1016/j.colsurfa.2022.128311
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Article ; Online: Synthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones.

Çapan, İrfan / Gümüş, Mehmet / Gökce, Halil / Çetin, Hidayet / Sert, Yusuf / Koca, İrfan

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 19, Page(s) 8655–8671

Abstract: A novel series of pyrrole-3-one derivatives were synthesized using furan-3-one derivatives and various aromatic amines. The synthesized compounds were identified by spectral studies such as IR, NMR and HRMS. Dielectric properties of the target compounds ... ...

Abstract	A novel series of pyrrole-3-one derivatives were synthesized using furan-3-one derivatives and various aromatic amines. The synthesized compounds were identified by spectral studies such as IR, NMR and HRMS. Dielectric properties of the target compounds were experimentally determined by dielectric spectroscopy in the frequency range of 20 Hz - 1 MHz. The real part of the dielectric constant, dielectric loss tangent and conductivity of the samples were investigated as a function of applied frequency. Dielectric measurements showed
Language	English
Publishing date	2021-04-23
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1914174
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Article ; Online: Discovery of sulfadrug-pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors.

Gümüş, Mehmet / Babacan, Şemsi N / Demir, Yeliz / Sert, Yusuf / Koca, İrfan / Gülçin, İlhami

Archiv der Pharmazie

2021 Volume 355, Issue 1, Page(s) e2100242

Abstract: Human carbonic anhydrase (hCA) isoenzymes are zinc ion-containing, widespread metalloenzymes and they classically play a role in pH homeostasis maintenance. CA inhibitors suppress the CA activity and their usage has been clinically established as ... ...

Abstract	Human carbonic anhydrase (hCA) isoenzymes are zinc ion-containing, widespread metalloenzymes and they classically play a role in pH homeostasis maintenance. CA inhibitors suppress the CA activity and their usage has been clinically established as antiglaucoma agents, antiepileptics, diuretics, and in some other disorders. Alzheimer's disease (AD) is a slowly progressive neurodegenerative disorder and a fatal disease of the brain. An advanced method to cure AD includes the strategy to design acetylcholinesterase (AChE) inhibitors. A novel series of pyrrole-3-one derivatives containing sulfa drugs (5a-i) were determined to be highly potent inhibitors for AChE and hCA I and hCA II (inhibitory constant [K
MeSH term(s)	Carbonic Anhydrase I/antagonists & inhibitors ; Carbonic Anhydrase II/antagonists & inhibitors ; Carbonic Anhydrase Inhibitors/chemical synthesis ; Carbonic Anhydrase Inhibitors/chemistry ; Carbonic Anhydrase Inhibitors/pharmacology ; Cholinesterase Inhibitors/chemical synthesis ; Cholinesterase Inhibitors/chemistry ; Cholinesterase Inhibitors/pharmacology ; Humans ; Isoenzymes ; Pyrroles/chemical synthesis ; Pyrroles/chemistry ; Pyrroles/pharmacology ; Structure-Activity Relationship ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry ; Sulfonamides/pharmacology
Chemical Substances	Carbonic Anhydrase Inhibitors ; Cholinesterase Inhibitors ; Isoenzymes ; Pyrroles ; Sulfonamides ; Carbonic Anhydrase I (EC 4.2.1.-) ; Carbonic Anhydrase II (EC 4.2.1.-)
Language	English
Publishing date	2021-10-05
Publishing country	Germany
Document type	Comparative Study ; Journal Article
ZDB-ID	6381-2
ISSN	1521-4184 ; 0365-6233 ; 1437-1014
ISSN (online)	1521-4184
ISSN	0365-6233 ; 1437-1014
DOI	10.1002/ardp.202100242
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Article ; Online: Quantum Computational Investigation of (

Gökce, Halil / Şen, Fatih / Sert, Yusuf / Abdel-Wahab, Bakr F / Kariuki, Benson M / El-Hiti, Gamal A

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 7

Abstract: The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies ... ...

Abstract	The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.
MeSH term(s)	Hydrazines ; Models, Molecular ; Molecular Conformation ; Molecular Docking Simulation ; Quantum Theory ; Solvents/chemistry ; Spectrophotometry, Ultraviolet ; Spectroscopy, Fourier Transform Infrared ; Spectrum Analysis, Raman ; Thermodynamics ; Triazoles ; Vibration
Chemical Substances	Hydrazines ; Solvents ; Triazoles ; carbohydrazide (W8V7FYY4WH)
Language	English
Publishing date	2022-03-28
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules27072193
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Article ; Online: Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of (

El Kalai, Fouad / Çınar, Emine Berrin / Sert, Yusuf / Alhaji Isa, Mustafa / Lai, Chin-Hung / Buba, Fatimah / Dege, Necmi / Benchat, Noureddine / Karrouchi, Khalid

Journal of biomolecular structure & dynamics

2023 Volume 41, Issue 21, Page(s) 11578–11597

Abstract: In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one ( ...

Abstract	In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one (
MeSH term(s)	Humans ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Spectroscopy, Fourier Transform Infrared ; Carcinoma, Non-Small-Cell Lung ; Spectrum Analysis, Raman ; Lung Neoplasms ; Antineoplastic Agents/pharmacology
Chemical Substances	Antineoplastic Agents
Language	English
Publishing date	2023-01-09
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2164796
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