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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Inorganic Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Natural charge,Theoretical study,Natural bond orbital,Gold(I) complexes
- چکیده:
- چکیده انگلیسی: In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The dependence between the experimental and calculated indicates a great convergence. The results have provided that the molecular structure of the compound is linear environment around gold atom. According to the calculations, the total natural charge of gold atom is consistent with the total number of electrons in the isolated gold atom. Natural bond orbitals (NBOs) analysis was then calculated at studied level of B3LYP (Becke, 3 parameter, Lee-Yang-Parr) theory. The NBO analysis revealed that the largest negative and positive charges are located on nitrogen (that coordinating to the gold) and phosphorus atoms, respectively.And also, it showed that the phosphorus atom uses more p orbital for formation of σ(Au-P) bond to formation of σ(P-C) bond.
- انتشار مقاله: 25-11-1393
- نویسندگان: Mehdi Nabati,Mehrdad Mahkam
- مشاهده
- 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: Journal of Medicinal and Chemical Sciences
- نوع مقاله: Journal Article
- کلمات کلیدی: Molecular docking,Molecular Simulation,Kappa opioid receptor,LY2795050,Mu opioid receptor
- چکیده:
- چکیده انگلیسی: The main purpose of the present research article is the docking analysis of [11C]LY2795050 radiopharmaceutical with kappa (κ) and mu (µ) opioid receptors (KOR and MOR) and comparison of MOR-ligand and KOR-ligand complexes. In the first step, the title compound was optimized using B3LYP/6-31+G(d,p) basis set of theory at room temperature by Gaussian 03 software. Its reactivity and stability was done by frontier molecular orbitals (FMOs) theory. The molecular orbitals calculations indicate that this molecule prefers to react only with powerful nucleophile agents. The second step of this study is related to the docking analysis of the Ligand [11C]LY2795050 embedded in the active site of the kappa (κ) and mu (µ) opioid receptors. This work is done using Molegro Virtual Docker (MVD) software. The docking studies show that the possibility of the ligand-KOR complex formation is more than the ligand-MOR complex.
- انتشار مقاله: 08-12-1397
- نویسندگان: Mehdi Nabati,Mehdi Nabati,Mehdi Nabati
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Medicinal and Chemical Sciences
- نوع مقاله: Journal Article
- کلمات کلیدی: Molecular docking,Molecular Simulation,Progesterone Receptor,Ovarian Cancer,Irilone
- چکیده:
- چکیده انگلیسی: The main aim of the present work is theoretical studies and docking analysis on the novel small molecule irilone as a progesterone receptor (PR) effect supporter in endometrial and ovarian cancer cell lines. The quantum mechanical computations are done using B3LYP/6-31+G(d,p) level of theory on the molecule under study at room temperature. The theoretical calculations showed that irilone is a stable small molecule with high electrophilicity property. The density of states (DOS) graph indicated that the virtual orbitals of the said compound have more density than the occupied orbitals. These studied indicated that the title compound can make a complex with progesterone receptor (PR) using steric and hydrogen bond (HB) interactions. The docking analysis showed that the receptor (PR-B isoform) residues Pro-696, Gln-725, Met-759, Arg-766, Glu-695, Asp-697, Leu-758, Lys-822, Ile-699, Val-698 and Trp-755 play main role in receptor-ligand complex formation.
- انتشار مقاله: 19-08-1397
- نویسندگان: Mehdi Nabati,Hamideh Sabahnoo
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Chemistry and Chemical Engineering
- نوع مقاله: Journal Article
- کلمات کلیدی: Tetrazole,Energetic materials,Triazole,Nitrogen-rich compounds,Amino guanidine,Triazine
- چکیده:
- چکیده انگلیسی: The synthesis of 3-amino-1-nitroguanidine (3-ANQ) and 5-hydrazino tetrazole (5-HT) derivatives as new energetic materials are described. Reaction of 3-ANQ with triethyl orthoformate leads to the formation of 3-nitramino triazole while no reaction was observed whit 5-HT. Addition of NaN3 to a mixture of 3-ANQ and triethyl orthoformate, afforded 1-nitroguanidyl tetrazole in excellent yield. On the other hand, these compounds showed different reactivity toward dicyandiamide. Cyclization of 5-HT with dicyandiamide in EtOH/Water reflux caused formation of 3,5-Diamino-1-(1H-tetrazol-5-yl)-1H-1,2,4-triazole in good yield, nitration of which afforded 3,5-Dinitramino-1-(1H-tetrazol-5-yl)-1H-1,2,4-triazole as a potentially new high energetic molecule. No reaction was observed between 3-ANQ and dicyandiamide. The reaction of 3-ANQ and 5-HT were exanimated with trichloro triazine (TCT). 5-HT gave mixture of products while no reaction between 3-ANQ and TCT was detected. Unusual hydrazone condensation was observed between 3-ANQ and acetone, when acetone/water mixture used as solvent at 0 °C.
- انتشار مقاله: 22-08-1393
- نویسندگان: Javad Aboudi,Yadollah Bayat,,Yaghub Abedi,Mehdi Nabati,Mehrdad Mahkam
- 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: Inorganic Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Natural charge,Theoretical study,Natural bond orbital,Gold(I) complexes
- چکیده:
- چکیده انگلیسی: In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The dependence between the experimental and calculated indicates a great convergence. The results have provided that the molecular structure of the compound is linear environment around gold atom. According to the calculations, the total natural charge of gold atom is consistent with the total number of electrons in the isolated gold atom. Natural bond orbitals (NBOs) analysis was then calculated at studied level of B3LYP (Becke, 3 parameter, Lee-Yang-Parr) theory. The NBO analysis revealed that the largest negative and positive charges are located on nitrogen (that coordinating to the gold) and phosphorus atoms, respectively.And also, it showed that the phosphorus atom uses more p orbital for formation of σ(Au-P) bond to formation of σ(P-C) bond.
- انتشار مقاله: 25-11-1393
- نویسندگان: Mehdi Nabati,Mehrdad Mahkam
- مشاهده
- جایگاه : پژوهشی
- مجله: Chemical Methodologies
- نوع مقاله: Journal Article
- کلمات کلیدی: Molecular docking,Molecular Simulation,TGF-β,LY2157299
- چکیده:
- چکیده انگلیسی: During the present study, the structural, vibrational, electronic and biological properties of the novel antagonist LY2157299 as a transforming growth factor-β (TGF-β) receptor I kinase inhibitor are explored by quantum-mechanical (QM) and molecular docking methods. The characterization of the title compound is done using FT-IR and UV-Vis spectroscopy methods. The above computations were carried out using density functional theory (B3LYP) method with 6-31+G(d,p) basis set. The frontier molecular orbitals (HOMO and LUMO) energies were used to calculate the global reactivity indices of the said compound. The results explored the stability, reactivity and bioactivity of the compound under study. To identify the nucleophilic and electrophilic sites in the said compound, the molecular electrostatic potential (MEP), electron localization function (ELF) and Mulliken charge distribution graphs were generated. The present paper further explains the ligand-protein interactions through molecular docking investigations. The results of the molecular docking studies indicate that the most important interactions between the ligand and protein are related to the residues His 285, Val 341, Lys 342, His 283 and Glu 284.
- انتشار مقاله: 31-06-1397
- نویسندگان: Mehdi Nabati,Hamideh Sabahnoo,Elaheh Lohrasbi,Mohammad Mazidi
- مشاهده