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Öğe Bovine carbonic anhydrase (bCA) inhibitors: Synthesis, molecular docking and theoretical studies of bisoxadiazole-substituted sulfonamide derivatives(Elsevier, 2024) Eybek, Abdulbaki; Kaya, Mustafa Oguzhan; Gulec, Ozcan; Demirci, Tuna; Musatat, Ahmad Badreddin; Ozdemir, Oguzhan; Oner, Mine Nazan KerimakThis paper describes the in vitro inhibition potential of bisoxadiazole-substituted sulfonamide derivatives (6a-t) against bovine carbonic anhydrase (bCA) after they were designed through computational analyses and evaluated the predicted interaction via molecular docking. First, in silico ADMET predictions and physicochemical property analysis of the compounds provided insights into solubility and permeability, then density functional theory (DFT) calculations were performed to analyse their ionization energies, nucleophilicity, in vitro electron affinity, dipole moments and molecular interactions under vacuum and dimethyl sulfoxide (DMSO) conditions. After calculating the theoretical inhibition constants, IC50 values determined from enzymatic inhibition were found between 12.93 and 45.77 mu M. Molecular docking evaluation revealed favorable hydrogen bonding and pi-interactions of the compounds within the bCA active site. The experimentally most active compound, 6p, exhibited the strongest inhibitory activity with a theoretical inhibition constant value of 9.41 nM and H-bonds with Gln91, Thr198, and Trp4 residues and His63 Pi-cation interactions with His63 residues. Overall, the study reveals promising bCA blocking potential for the synthesized derivatives, similar to acetazolamide.Öğe Employing of 2-Acetylpyridine Based Chalcone as Hg2+ Sensing Material: Experimental and Theoretical Examination(Düzce Üniversitesi, 2022) Musatat, Ahmad Badreddin; Atahan, Alparslan; Aksu, Mecit; Zengin, MustafaThis study reports the evaluation of 2-acetylpyridine based chalcone structure as a useful sensing material for Hg2+ ion detection by the means of UV-visible spectroscopy. In this context, firstly, the most common twenty metal ions were treated by the chalcone structure which was synthesized from 2-acetylpyridine and 4-diphenylaminobenzaldehyde according to the known procedures. As result, the studied chalcone compound exhibited good sensing activity towards Hg2+ ion in acetonitrile/water medium with significant red-shift phenomenon. In addition, some photophysical/electronic parameters of the chalcone and its Hg2+ complex were determined experimentally and theoretically. B3LYP, PBE0 methods and SVP, TVZP, and TVZPP basis sets were used for theoretical calculations in acetonitrile media. Finally, experimental results were explained and the proposed sensing mechanism was supported via density functional theory (DFT) outputs.Öğe Evaluation of Industrial Poly(tert-butyl acrylate) insulated A p-channel Organic Field-Effect Transistor (PtBA-p-OFET)(Duzce University, 2024) Demir, Ahmet; Musatat, Ahmad BadreddinPoly(tert-butyl acrylate) (PTB-p-A) has been investigated as a promising insulator layer for p-channel organic field effect transistors (p-OFETs) using the p-type semiconductor Poly(3-hexylthiophene-2,5-diyl (P3HT) due to its favorable insulating properties, good film-forming ability and electrical charge separation properties. Top-gate, bottom-contact PTBA-p-OFET devices are fabricated with Indium Thin Oxide (ITO) source/drain electrodes and a P3HT organic semiconductor layer. The frequency-dependent capacitance of the PTBA-p-OFETs was studied through a plot to determine the key parameters, including the threshold voltage (VTh), field-effect mobility (µFET), and the current on/off ratio (Ion/off) of the device. The PTB-p- OFETs exhibit field-effect mobility value of 6.13x10-4 (cm2/V.s), an on/off current ratio of 1.11x102, and a threshold voltage of -15.8 V. The capacitance-frequency characteristics of the capacitor structure were analyzed and found to have as 7.6 nF/cm2 per unit area. This work presents PTBA as a promising for high-performance p-OFET applications.Öğe Rabbit muscle pyruvate kinase activators: Synthesis, molecular docking and theoretical studies of N-substituted sulfonamide derivatives(Elsevier, 2024) Kaya, Mustafa Oguzhan; Demirci, Tuna; Musatat, Ahmad Badreddin; Ozdemir, Oguzhan; Sonmez, Fatih; Kaya, Yesim; Arslan, MustafaPyruvate kinase (PK) activators have potential therapeutic applications in diseases such as sickle cell anemia. In this study, N-Substituted sulfonamide derivatives of 1,4-dihydropyridines were synthesized and evaluated as PK activators in vitro and using molecular docking studies. The compounds were synthesized by reacting dicarbonyl compounds with ammonium acetate, 5-nitrobenzaldehyde, and alumina sulfuric acid (ASA), followed by reduction and sulfonylation. The structures of the compounds were analyzed using spectroscopic techniques. DFT calculations provided insights into the electronic properties. Molecular docking of the compounds into the active site of PK showed favorable binding interactions. ADME evaluation indicated suitable solubility, BBB permeation, and lack of CYP450 inhibition. Overall, this study demonstrates the potential of new hybrid 1,4-dihydropyridine substituted sulfonamides as PK activators for further development. According to AC50 values, the compound (DTS-F-7, 0.97 mu M) is about 100-fold higher affective than the clinically used sulfonamide compound (AC50 = 90 mu M) for PK.Öğe Rational Design, Synthesis, and Computational Investigation of Dihydropyridine [2,3-d] Pyrimidines as Polyphenol Oxidase Inhibitors with Improved Potency(Springer, 2024) Kaya, Mustafa Oguzhan; Kerimak-Oner, Mine Nazan; Demirci, Tuna; Musatat, Ahmad Badreddin; Ozdemir, Oguzhan; Kaya, Yesim; Arslan, MustafaPolyphenol oxidase (PPO) is an industrially important enzyme associated with browning reactions. In the present study, a set of ten new dihydropyridine [2,3-d] pyrimidines (TD-Hid-1-10) were synthesized and was found to be proven characteristically by 1H NMR, 13C NMR, IR, elemental analysis, and assessed as possible PPO inhibitors. PPO was purified from banana using three-phase partitioning, achieving an 18.65-fold purification and 136.47% activity recovery. Enzyme kinetics revealed that the compounds TD-Hid-6 and TD-Hid-7 are to be the most potent inhibitors, exhibiting mixed-type inhibition profile with IC50 values of 1.14 mu M, 5.29 mu M respectively against purified PPO enzyme. Electronic structure calculations at the B3LYP/PBE0 level of theories using def-2 SVP, def2-TZVP basis sets with various molecular descriptors characterized the electronic behavior of studied derivatives TD-Hid-1-10. Molecular electrostatic potential (MEP) and reduced density gradient analyses of RDG-NCI provided insights into charge distributions and weak intermolecular interactions. Docking study simulations predicted binding poses within crucial amino acid sequence in the 2y9x enzyme's active site, which is typically similar in sequence to the PPO form is not allowed. Ligands were analysed in terms of binding energies, inhibitor concentrations (mM) and various molecular interactions such as H-bonds, H-carbon, pi-carbon, pi-sigma, pi-sigma, pi-pi T-shaped, pi-pi stacked, pi-alkyl, Van der Waals and Cu interactions. The lowest binding energy (-7.83 kcal/mol) and the highest inhibitory effect (1.83 mM) were shown by the ligand Td-Hid-6, which forms H-bonds with Met280 and Asn260, exhibits pi-sigma interactions with His61 and pi-alkyl interactions with Val283. Other ligands also showed different interactions with various amino acids; for example, the Td-Hid-1 ligand formed H-bonds with His244 and showed pi-sigma interactions with His244 and Val283.Öğe Siringaldehit Bazlı Yeni 2,4,6-Triarilpiridin Türevlerinin Antioksidan Aktiviteleri ve Teorik Profili(Duzce University, 2024) Albayrak, Esra Nur; Şimşek, Samed; Musatat, Ahmad Badreddin; Akşit, Zeynep; Akşit, Hüseyin; Atahan, AlparslanSiringaldehitten türetilen sekiz adet yeni 2,4,6-triarilpiridin tasarlandı ve tek basamaklı multi-komponent yöntemle sentezlendi. Bu bileşiklerin antioksidan aktiviteleri bilinen referans bileşiklerle kıyaslanarak değerlendirildi. Daha sonra, B3LYP teorisi ve SVP, TVZP temel setleri kullanılarak, sentezlenen bileşikler için kapsamlı bir teorik kuantum hesaplama yaklaşımı oluşturuldu ve radikal yakalama potansiyelini tanımlayan Fukui indeksleri adlı elektronik yapı tanımlayıcı parametreler belirlendi. Son olarak, teorik ve deneysel sonuçlar karşılaştırılarak yapı-etkinlik ilişkisi ortaya konuldu. Sonuç olarak, elde edilen bileşiklerin antioksidan aktivite potansiyeli teorik bir yaklaşımla da desteklendi.Öğe Synthesis and Evaluation of 1,4-Dihydropyridine-Based Urea Derivatives as Polyphenol Oxidase Inhibitors(Siirt Üniversitesi, 2024) Kaya, Mustafa Oğuzhan; Demirci, Tuna; Taş, Halil İbrahim; Karayağız, Şeyda; Musatat, Ahmad Badreddin; Kaya, Yeşim; Öner, Mine Nazan KerimakThis study investigated the potential inhibitory effects of nine novel synthesized urea-substituted 1,4-dihydropyridine derivatives (DT-DEN-1-9) on polyphenol oxidase (PPO) activity. The compounds were synthesized via the Hantzsch reaction, providing a series of structurally diverse urea and thiourea-modified 1,4-dihydropyridines. Polyphenol oxidase enzyme was extracted from banana (Musa cavendishii) and purified using affinity chromatography with a Sepharose 4B-L-tyrosine-p-aminobenzoic acid affinity gel. The purified enzyme's activity was measured spectrophotometrically using catechol as the substrate, monitoring the increase in absorbance at 420 nm. The inhibitory effects of the synthesized compounds on PPO activity were evaluated through in vitro assays. Various concentrations of each compound were incorporated into the enzyme reaction mixture, and the residual PPO activity was determined. The percentage of PPO activity was calculated relative to a control reaction without inhibitors. IC50 values, representing the concentration of inhibitor required to reduce enzyme activity by 50%, were determined using Lineweaver-Burk plots. Among the tested compounds, DT-DEN-6, featuring a phenyl thiourea substituent, exhibited the most potent inhibition with an IC50 value of 100.14 µM. DT-DEN-8, containing a 2,5-dichlorophenyl thiourea moiety, also showed strong inhibitory activity with an IC50 below 150 µM. Structure-activity relationships were observed, with electron-withdrawing substituents generally enhancing inhibitory potency. Conversely, DT-DEN-5, bearing a 4-(trifluoromethyl)phenyl thiourea substituent, exhibited the weakest inhibition profile (IC50: 233.33 µM). Our findings provide valuable insights for the design of next-generation PPO inhibitors, potentially leading to the development of novel anti-browning agents for applications in food preservation and other industries where control of enzymatic browning is crucial.Öğe Synthesis, enzyme inhibition, and molecular docking studies of a novel chalcone series bearing benzothiazole scaffold(Wiley, 2023) Musatat, Ahmad Badreddin; Atahan, Alparslan; Ergün, Adem; Çıkrıkçı, Kübra; Gençer, Nahit; Arslan, Oktay; Zengin, MustafaThis study reports the facile synthesis of a novel series of benzothiazole-chalcones, in addition to their inhibitory profile on important metabolic enzymes including human carbonic anhydrases (hCA-I, hCA-II) and paraoxonase (PON-1). The inhibition parameters, IC50 (concentration for 50% inhibition) and Ki (dissociation constant) values, toward the title enzymes were determined for the studied compounds. As a result, IC50 values of hydratase activity were in the range 4.15-5.47 and 2.56-4.58 mu M for hCA-I and hCA-II, respectively. At the same time, IC50 values of esterase activity were in the range 24.91-104.00 and 35.25-97.00 mu M, while Ki values were in the range 14.43-59.66 and 26.65-73.34 mu M for hCA-I and hCA-II, respectively. In addition, PON-1 enzyme inhibition results showed interesting inhibitory effects, with IC50 values between 13.28 and 16.68 mu M. Finally, a comprehensive approach was established for the synthesized compounds based on theoretical calculations, which have been done using B3LYP, PBE0 theories and SVP, TVZP, TVZPP basis sets, followed by docking studies by which the outputs proved the harmonically flows with the experimental results.