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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Progress in Chemical and Biochemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Nuclear Medicine,Radiopharmaceutical,Exametazime,HMPAO,Kit Formulation,Technetium-99m radionuclide
- چکیده:
- چکیده انگلیسی: The purpose of this research study is to prepare Exametazime (d,l-HMPAO) kit for labeling with 99m-technetium radionuclide as a brain perfusion diagnostic system. In first step, the active pharmaceutical ingredient d,l-HMPAO was prepared in two steps with the purity of 99.29 %. Its molecular structure was characterized using elemental analysis, Fourier-transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance (NMR) technique. In second step, the d,l-HMPAO kit was prepared using six different formulations and labeled by technetium-99m radionuclide. The high radiochemical yield was attributed to the high amount of SnCl2 and adding phosphate buffer. The animal studies were conducted on three-month old male Wistar rats. The biodistribution studies revealed that, the mean activity in brain of all rats was above 1% ID/g. This showed the high isomerism purity of the synthesized compound (d,l-HMPAO) and optimization of the suggested formulations.
- انتشار مقاله: 04-07-1398
- نویسندگان: Mohammadreza Davarpanah,Hossein Abbasi,Mehdi Nabati,Hamideh Sabahnoo,Vida Bodaghi-Namileh,Mohammad Mazidi,Hossein Movahhed-Tazehkand,Hossein Mohammadnejad-Mehrabani
- مشاهده
- جایگاه : پژوهشی
- مجله: Progress in Chemical and Biochemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Molecular docking,Molecular Simulation,Major depressive disorder,Esketamine,N-methyl-D-aspartate receptor,Treatment-resistant depression
- چکیده:
- چکیده انگلیسی: The main purpose of the present article is reactivity and stability properties study of the antagonist compound esketamine and analyzing of its binding to the non-competitive N-methyl-D-aspartate receptor subunits (NR1, NR2A, NR2B and NR2D). In first step, the molecular structure of esketamine was optimized using density functional theory (DFT) method at B3YP/6-311++G(d,p) level of theory. The reactivity and stability properties of the title medicinal compound were studied by global reactivity indices. The computational data showed the molecule is stable and has low tendency to interact with residues of the biomolecules like receptors and proteins. Secondly, the molecule binding to the receptors were analyzed by molegro virtual docker (MVD) program. Our computations indicated that the compound asserts its pharmacological effects mainly through interactions with NR2B receptors and the NR2B residues containing Gly [A] 128, His [A] 127, Gly [A] 264, Tyr [A] 282, Ser [A] 131, Asp [A] 265, Ser [A] 260 and Met [A] 132 are the main amino acids involved in the ligand-receptor complex formation.
- انتشار مقاله: 06-03-1398
- نویسندگان: Mehdi Nabati,Vida Bodaghi-Namileh,Saman Sarshar
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Medicinal and Chemical Sciences
- نوع مقاله: Journal Article
- کلمات کلیدی: Drug design,Molecular docking,Molecular Simulation,Antipsoriatic drugs,retinoic acid receptor,Tazarotene
- چکیده:
- چکیده انگلیسی: Design of novel antipsoriatic drugs based on the medicinal compound Tazarotene is the main purpose of the present study. Firstly, the molecular structures of Tazarotene and its derivatives (F, Cl, CH3, OCH3, COOH, OH, NH2 and CF3) were optimized using density functional theory (DFT) at B3LYP/6-311++G (d, p) computational method. Then, the optimized molecules were docked into the active site of the retinoic acid receptors. The molecular docking analyses revealed that, the Tazarotene derivatives with COOH, CF3 and OCH3 substituents can make strongest complexes with RAR-alpha, RAR-beta and RAR-gamma, respectively. Based on the physicochemical properties calculations, it was cleared that the CF3 derivative of Tazarotene has better properties (receptor-ligand interaction efficiency, lipophilicity and skin permeation) compared with that of the Tazarotene.
- انتشار مقاله: 31-03-1398
- نویسندگان: Mehdi Nabati,Vida Bodaghi-Namileh
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: autism,Drug design,Molecular Simulation,potassium channel,Zonisamide
- چکیده:
- چکیده انگلیسی: The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties, the said molecular structure is optimized using B3LYP/6-311++G(d,p) level of theory at room temperature. The frontier molecular orbitals (FMOs) energies are used to calculate the global reactivity indices. Based on these indices, Zonisamide is a high stable compound and has low reactivity. In the next step, the optimized molecular structure of Zonisamide is docked into the potassium voltage-gated channel subfamily D member 2 (Kv4.2) and ligand-receptor interactions are analyzed. After that, the novel molecular structures based on Zonisamide backbone are designed and optimized. Designing the novel drugs are done using changes the backbone of Zonisamide and various functional groups. The interactions of the optimized molecular structures with the said potassium channel are analyzed using docking study.Based on these studies, ten molecules showed better ligand-receptor binding than Zonisamide. Finally, the physicochemical properties of the title compounds are analyzed. The compounds P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ are our novel drugs to treatment of autism disease based on the molecular docking and physicochemical properties.
- انتشار مقاله: 21-05-1398
- نویسندگان: Mehdi Nabati,Vida Bodaghi-Namileh
- مشاهده
- جایگاه : پژوهشی
- مجله: Advanced Journal of Chemistry-Section A
- نوع مقاله: Journal Article
- کلمات کلیدی: autism,Drug design,Molecular docking,Molecular Simulation,potassium channel,Zonisamide
- چکیده:
- چکیده انگلیسی: The present research study discusses discovery of the novel drugs based on Zonisamide (FDA-approved drug) to treat the autism disease. We designed novel compounds by changing the pyrazole ring of the molecular structure with its isosteric rings. The main goal of the present study is evaluation of isosterism effect on Zonisamide compound. The studied pyrazole isosters are isothiazole, [c] azaphosphole, [d] azaphosphole, oxaphosphole, thiaphosphole and diphosphole. First, all designed molecular structures were optimized using density functional theory (DFT) computational method by B3LYP/6-311++G(d,p) basis set of theory. All the computations were performed in isolated form at room temperature. Then, making complex of all optimized molecular structures with A-type potassium voltage gated subfamily d member 2 (Kv 4.2) was studied. The ligand-receptor complexes energy data showed all designed molecules except (1H-indazol-3-yl)methanesulfonamide interct with channel weakly. The residues Phe 75, Asp 86, Phe 84, and Phe 74 played main role in making complex with (1H-indazol-3-yl)methanesulfonamide. However, the ADME and biological properties of the designed molecules were carried out using swissADME and FAF-Drugs4 web tools. Based on the ligand-channel complexes docking data and biochemical properties of the compounds, the pyrazole pentet ring is a suitable isostere for isoxazole ring in Zonisamide.
- انتشار مقاله: 27-07-1398
- نویسندگان: Mehdi Nabati,Vida Bodaghi-Namileh
- مشاهده