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Publication Metadata only Chemical profiling and biological activity evaluation of propolis from Çayeli-Rize, Eastern Black Sea Region, Anatolia(TAYLOR & FRANCIS LTD, 2024) Disli, Ali; Akdogan, Nurdan; Ozel, Selinay; Nuralin, Levent; Akkoc, Senem; Ogutcu, Hatice; Doyduk, Dogukan; Dilek, Gulay; Gazi University; Hacettepe University; Gazi University; Suleyman Demirel University; Bahcesehir University; Kirsehir Ahi Evran University; Zonguldak Bulent Ecevit UniversityThe constituents of the aqueous, ethanol, hexane, and methanol extracts of Anatolian propolis collected from the Eastern Black Sea Region (& Ccedil,ayeli-Rize) were investigated by GC-MS, HPLC and AAS. Interestingly, lactulose has been identified. Ten phenolic compounds, namely caffeic acid, ferulic acid, rutin, taxifolin, quercetin, kaempferol, apigenin, silicristin, silibinin and gallic acid were determined. The contents of phenolic acids and flavonoids varied between 17.04-642.59 and 1.18-2749.20 ppm, respectively. Minerals found in propolis were Na, K, Ca, Mg and Zn. The methanol extract had the highest antiproliferative activity against the A549 cell line with an IC50 value of 0.1821 mu L/mL. The extracts showed higher antibacterial activity against Gram-negative bacteria compared to Gram-positive bacteria.Publication Metadata only A new series of pyrazoles-based compounds: synthesis, HOMO-LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity(SPRINGER/PLENUM PUBLISHERS, 2025) Akin, Nazenin; Sunucu-Karafakioglu, Yasemin; Akkoc, Senem; Feizi-Dehnayebi, Mehran; Basaran, Eyup; Ilhan, Ilhan Ozer; Erciyes University; Usak University; Suleyman Demirel University; Bahcesehir University; Alzahra University; Batman UniversityIn the present study, we synthesized four new pyrazole-based compounds with yields of 80%, 70%, 56% and 60% for compounds 2-5, respectively. All compounds were characterized by spectroscopic methods. Density functional theory (DFT) calculations were performed to investigate the electronic and quantum chemical properties of the newly synthesized compounds. The optimized geometries obtained from DFT analysis were used to examine the active sites of the compounds through MEP diagrams. Furthermore, the differences in the HOMO-LUMO energy levels were analyzed to assess the biological activity, chemical reactivity, and stability of the molecules. Additional quantum reactivity descriptors were evaluated based on the molecular orbital energies. In parallel, an in silico docking study was conducted to explore the biological activity of the synthesized compounds against the COVID-19 receptor. Among the synthesized compounds, compound 3 not only showed the most favorable electronic properties (smallest energy gap: 1.17 eV and highest omega: 23.31 eV) but also exhibited the lowest binding energy (-4.43 kcal/mol) in docking studies, indicating strong and stable binding to the 6LU7 protease active site. The combined results from DFT calculations, docking studies and ADME-Tox profiling provide valuable insights into the electronic properties, reactivity, and potential biological applications of the synthesized compounds.Publication Metadata only Thymol-based Schiff base-loaded poly (ε-caprolactone) (PCL) electrospun nanofiber mats with anticancer, antimicrobial and antioxidant properties(TAYLOR & FRANCIS LTD, 2025) Alemdar, Sunduz; Pekel Bayramgil, Nursel; Kepekci, Remziye Aysun; Sahin, Dicle; Alhag, Sadeq K.; Akkoc, Senem; Hacettepe University; Gaziantep University; Suleyman Demirel University; King Khalid University; Suleyman Demirel University; Bahcesehir UniversitySchiff bases are known for their wide range of biological activities, such as antimicrobial, antioxidant, and anticancer activity, making them ideal additives to improve the bioactivity performance and mechanical stability of electrospun nanofiber mats. In here, bioactive electrospun nanofiber mats made of poly epsilon-caprolactone (PCL) in combination with synthesized thymol-based Schiff base (3a) at different concentrations were fabricated to evaluate their potential applicability in biomedical applications such as cancer therapy, wound dressings, or surgical sutures. PCL used as the base polymer was blended with the synthesized thymol-based compound to observe the effects of the additives in terms of antibacterial and anticancer activity by evaluating their structural, morphological, and mechanical properties. The morphological characteristics and chemical compositions of the resultant nanofibers were elucidated through SEM and FT-IR analysis. The results indicated that the nanofibers were distributed uniformly throughout the material and that 3a had been successfully loaded into the PCL nanofibers exhibiting no bead formation. The wettability of electrospun nanofiber mats containing PCL and 3a was assessed by measuring the contact angle. The results revealed that the incorporation of 3a slightly enhanced the wettability of the mats. DPPH radical scavenging test demonstrated that the nanofiber mats impregnated with 3a displayed considerable antioxidant attributes. Furthermore, the antimicrobial assays exhibited that the nanofiber mats with higher 3a loading exhibited enhanced antimicrobial activity, especially against Candida albicans. The MTT test was conducted to assess the cytotoxicity of PCL/3a nanofiber mats on the colon cancer cell line. The results demonstrated that sample PCL/3a 0.50% had the highest cytotoxic effect compared to samples PCL and PCL/3a 0.25%. In conclusion, 3a loaded electrospun nanofiber mats can be promising candidates in biomedical applications.Publication Metadata only Synthesis, characterization, cytotoxic activity, and molecular docking of 3,4-diaminobenzophenone-CuhNFs and its major components-based nanoflowers(TAYLOR & FRANCIS INC, 2024) Somturk-Yilmaz, Burcu; Altiparmak, Aysegul; Turkmenoglu, Burcin; Akkoc, Senem; Erciyes University; Erzincan Binali Yildirim University; Suleyman Demirel University; Bahcesehir UniversityIn this study, organic-inorganic hybrid nanoflower (hNFs) synthesis was realized using 3,4-diaminobenzophenone and Cu(II) metal ions as organic and inorganic ingredients, respectively. The characterization of the synthesized hNFs was carried out using SEM, EDX, FT-IR, XRD, and elemental mapping. The cytotoxic effect of hNFs was investigated against A549 (lung) and MCF-7 (breast) cancer cell lines. Interactions of 3,4-diaminobenzophenone were also investigated via molecular docking studies at the binding site of the human estrogen receptor (PDB ID:3ERT) and epidermal growth factor receptor tyrosine kinase (PDB ID: 1M17). Physicochemical and pharmacokinetic parameters for ligands that could be potential anticancer drug candidates were determined by ADME prediction calculations from in silico approaches. In vitro results showed an increase in cell death when the synthesized hybrid nanoflowers were applied against both cell lines, depending on the concentrations tested. Additionally, it was determined that the synthesized nanoflower was more effective on the MCF-7 cell line.Publication Metadata only Synthesis, Characterization, Cytotoxic Activity Studies of N1-phenylbenzene-1,2-diamine @CuhNFs and 1,2-phenylenediamine@CuhNFs, and Molecular Docking Calculations of Their Ligands(SPRINGER, 2024) Somturk-Yilmaz, Burcu; Turkmenoglu, Burcin; Akkoc, Senem; Erciyes University; Erzincan Binali Yildirim University; Suleyman Demirel University; Bahcesehir UniversityIn recent years, hybrid nanoflowers (hNFs), the newest class of nanoparticles, have been highly preferred due to their excellent activity and stability. In this study, hybrid nanoflower synthesis was carried out using N1-phenylbenzene-1,2-diamine and 1,2-phenylenediamine as the organic part and copper(II) metal ions as the inorganic part. In the first stage, the characterization of the synthesized hybrid nanoflowers was carried out using various techniques. For the characterization of the synthesized hNFs, structure elucidation was performed using Scanning Electron Microscopy (SEM), Energy Dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectrometry (FT-IR), X-ray diffraction (XRD) spectroscopy and elemental mapping. In the other study stage, the cytotoxic effects of hybrid nanoflowers were evaluated using A549 and MCF7 cell lines. When 1,2-phenylenediamine and N1-phenylbenzene-1,2-diamine were converted into CuhNFs, it was effective in MCF7 and A549 cell lines. Docking studies were performed using the Prime MM-GBSA method to estimate binding affinities and determine the binding mode. ADME analysis was performed using the Schr & ouml,dinger 2021-2 QikProp wizard. Support was obtained from molecular docking to confirm the potential of N1-phenylbenzene-1,2-diamine and 1,2-phenylenediamine compounds for both breast and lung cancer. Molecular docking studies can provide information about binding interactions between compounds with identified targets, which may explain their inhibitory activity. A better result can be obtained by examining the binding patterns in the active binding region of the compounds through molecular docking.Graphical AbstractPublication Metadata only Synthesis, crystal structure, DFT calculation, non-linear optical properties, and molecular docking studies of 7-chloro-3-methyl-2-(4-methylbenzyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide: the candidate as AMPA positive allosteric modulator(SPRINGER/PLENUM PUBLISHERS, 2025) Zeyrek, Celal Tugrul; Toprak, Guler; Akkoc, Senem; Cankiri Karatekin University; Erciyes University; Suleyman Demirel University; Bahcesehir Universityalpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid, abbreviated as AMPA, plays a significant role in many neurological diseases as a selective glutamate receptor. These are of particular bearing in the advance of new classes of drugs for the treatment of neurodegenerative and neuropsychiatric diseases. At the forefront of research on AMPA receptor (AMPAR) ligands, new thiazine molecules are being designed, synthesized, and tested as new AMPAR potentiators. In this context, synthesis, X-ray crystal structure, spectroscopic analysis studies, density functional theory (DFT), non-linear optical properties, and molecular docking (MD) studies of 7-chloro-3-methyl-2-(4-methylbenzyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide (3) (C16H17ClN2O2S) in our study belonging to the thiadiazine family were reported. The crystal is in monoclinic space group P21/c with a = 13.9471(19), b = 6.7140(9), c = 17.645(2) & Aring,, beta = 107.641(2)degrees, V = 1574.6(4) & Aring,3, Z = 4, Dc = 1.421 g cm-3, and mu (MoK alpha, lambda = 0.71073 & Aring,) = 0.383 mm-1. The optimized structure of 3 was performed and compared with experimental results by using DFT with the 6-311 + + G(d,p) basis set. The chemical parameters, frontier molecular orbitals, and MEPs of 3 were determined by using DFT calculations. To investigate non-linear optical (NLO) effects of 3, the total molecular dipole moment (mu), linear polarizability (alpha), and the first-order hyperpolarizability (beta) were determined by using quantum mechanical studies. The result yields that beta tot of 3 was compared to urea. In addition to experimental and DFT studies, the MD studies were performed to explain the binding interaction of compound 3 with AMPAR. Based on its physical and chemical properties, compound 3 can be considered a prodrug.Publication Metadata only Design, Synthesis, and In Silico and In Vitro Cytotoxic Activities of Novel Isoniazid-Hydrazone Analogues Linked to Fluorinated Sulfonate Esters(AMER CHEMICAL SOC, 2024) Basaran, Eyup; Tur, Gulal; Akkoc, Senem; Taskin-Tok, Tugba; Batman University; Batman University; Gaziantep University; Gaziantep University; Suleyman Demirel University; Bahcesehir UniversityCancer is a life-threatening disease, and significant efforts are still being made to treat it. In this study, we synthesized and characterized novel hybrid molecules (10-18) containing hydrazone and sulfonate moieties and tested their cell growth inhibitory effect on human colon cancer cells (DLD-1), human prostate cancer cells (PC3), and human embryonic kidney cells (HEK-293T) using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) method for 72 h. In cell culture studies, all tested hybrid molecules except for 12 and 13 showed significant cytotoxic activities at a micromolar level with IC50 values in the range of 10.28-214.0 mu M for the PC3 cell line and 13.49-144.30 mu M for the DLD-1 cell line. Compounds 4 (10.28 mu M) and 5 (11.22 mu M) demonstrated the highest cytotoxicity against the PC3 cell line. Against the DLD-1 cell line, compounds 1 (22.53 mu M), 4 (13.49 mu M), 5 (19.33 mu M), 6 (17.82 mu M), 8 (24.71 mu M), 9 (17.56 mu M), and 10 (17.90 mu M) in the series showed anticancer activity at lower micromolar levels compared to cisplatin (26.70 mu M). Moreover, the study was handled computationally, and molecular docking studies were performed for compounds 1, 4, and 5 for PC3-FAK and PC3-Scr and compounds 4, 6, and 9 for the DLD-1-TNKS target. In this study, compound 4 was found to be the most effective and promising molecule for both targets.Publication Metadata only Nano Carrier Systems in Increasing Drug Effectiveness(SPRINGERNATURE, 2025) Musmula, Muge; Akkoc, Senem; Suleyman Demirel University; Suleyman Demirel University; Bahcesehir UniversityThe utilization of nanocarrier systems enables the targeted delivery of therapeutic drugs to specific tissues and organs through binding to the surfaces or cores of nanoparticles. The ability to sustain optimal drug levels within the body is contingent upon the controlled release of therapeutic medications. These substances have the capacity to enhance the bioavailability of poorly soluble drugs by increasing their solubility. Furthermore, they can protect sensitive therapeutic agents from degradation, thereby maintaining their effectiveness until they reach their target. A range of nanopharmaceutical systems, designed for various therapeutic applications, have undergone rigorous evaluation in preclinical and clinical studies, yielding encouraging results. This review examines the role of nanocarrier systems in enhancing the efficacy of pharmaceuticals used to treat various diseases. Finally, the challenges encountered in the production and application of nanocarriers, and future research opportunities are also presented. [GRAPHICS]Publication Metadata only Apoptotic effect of carvacrol on different cancer cells and its potential as an active medicine ingredient(TAYLOR & FRANCIS LTD, 2025) Musmula, Muge; Akkoc, Senem; Suleyman Demirel University; Suleyman Demirel University; Bahcesehir UniversityApoptosis is the programmed death of cells that have lost their function, have been damaged, or are no longer needed in the organism. Genes that control this process are overexpressed in some tumors. Carvacrol, a terpenoid, has been shown to inhibit tumor growth and induce apoptosis in cancerous cells, increasing caspase activity, DNA fragmentation, and the expression of the Bax protein, while decreasing Bcl-2 expression. In this review, the effects of carvacrol on various cancers and its potential as a drug are summarized.Publication Metadata only Molecular modeling and cytotoxic activity studies of oxirane-2-carboxylate derivatives(TAYLOR & FRANCIS INC, 2024) Muhammed, Muhammed Tilahun; Er, Mustafa; Akkoc, Senem; Suleyman Demirel University; Suleyman Demirel University; Bahcesehir UniversityIn this study, five 3-aryloxirane-2-carboxylate derivatives were prepared, and the antiproliferative activities of molecules were screened in lung and colon cancer cell lines. The results showed that molecules had antiproliferative activity on cancerous cells with IC50 values under 100 mu M. Furthermore, all of the molecules were found to have a much higher cytotoxic effect than cisplatin in colon cancer cells. The interactions of the relatively active compounds to the crucial enzyme in cancer cell proliferation, cyclin-dependent kinase 1 (CDK1), were investigated using molecular docking. The stability of the resulting CDK1-compound complexes procured from the docking was also assessed through molecular dynamics (MD) simulations. Then, the binding affinity of compounds 2-3a and 2-3c to the target enzyme was computed by MMPBSA. The molecular docking study demonstrated that the two most active compounds could bind to the enzyme. The binding potential of 2-3a is anticipated to be higher as it had one more conventional hydrogen bond and a slightly lower binding energy than compound 2-3c. The MD simulation study exhibited that the two compounds formed a stable complex with the enzyme. On the other hand, the MMPBSA energy computation implicated a slightly higher binding affinity for compound 2-3c toward the enzyme. Furthermore, electrical and frontier molecular orbital analysis of all of the tested compounds was conducted by density functional theory (DFT) studies. Compound 2-3a is anticipated to be the most chemically stable as it gave the highest energy gap value in the DFT analysis.