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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Chemical Methodologies
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Coronary Artery Disease,Nuclear Medicine,Radiopharmaceutical,99mTc-N(NOEt)2
- چکیده:
- چکیده انگلیسی: (Ethoxy(ethyl)amino)methanedithiol is used in nuclear medicines as a ligand for the preparation of diagnostic radiopharmaceuticals. Among the available radionuclide tracers, technetium-99m (99mTc) is a good choice for myocardial perfusion imaging. Among the various cardiac perfusion imaging agents, bis(N-ethoxy-N-ethyl-dithiocarbamato)nitride technetium-99m radiopharmaceutical has a very high uptake. During the present study, the reactivity, stability, structural and spectral properties of anti, syn-endo and syn-exo isomers of bis(N-ethoxy-N-ethyl-dithiocarbamato)nitride technetium-99m radiopharmaceutical were discussed by density functional theory (DFT) computational method. It can be deduced from the theoretically applied computations that the anti- molecular structure is generally more stable than the syn-endo- and syn-exo- ones.
- انتشار مقاله: 26-12-1396
- نویسندگان: Mehdi Nabati,Mehdi Nabati,Mehdi Nabati
- مشاهده
- جایگاه : پژوهشی
- مجله: Chemical Methodologies
- نوع مقاله: Journal Article
- کلمات کلیدی: Anticancer,DFT,Antitumor,biomolecule,ThioTEPA
- چکیده:
- چکیده انگلیسی: During recent years, it has been shown that the thioTEPA molecule can play a very important role as an anticancer drug. The present research studies the structural and spectral properties and reactivity of the thioTEPA antitumor agent in confronting the sulfur-donor biomolecules (cysteine and methionine) and DNA purine bases (adenine and guanine). The study was done based on the quantum-mechanical computations. All studied compounds were optimized by B3LYP/6-31+G(d,p) basis set of theory. The IR computations showed no imaginary frequency for all compounds. So, the accuracy of our computational methods was proved. This study indicates that the adenine base has the best reaction with this antitumor drug among all biomolecules. So, the thioTEPA antitumor agent prefers to react with adenine base.
- انتشار مقاله: 26-08-1396
- نویسندگان: Mehdi Nabati,Maliheh-alsadat Kermanian,Hossein Mohammadnejad-Mehrabani,Hadieh Rahbar Kafshboran,Maryam Mehmannavaz,Saman Sarshar
- مشاهده
- جایگاه : پژوهشی
- مجله: Chemical Methodologies
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,NBO analysis,Cyclobutadiene,Silicon analog,Reactivity
- چکیده:
- چکیده انگلیسی: In recent years, it has been noted that the silicon analogs compounds have more pharmaceutical applications due to their excellent lipophilicity properties. The present study evaluated the structural, spectral properties, and reactivity of the silicon analogs of cyclobutadiene compound. This study was conducted based on the quantum-mechanical computations. All the studied compounds were optimized by B3LYP/6-311++G(d,p) basis set of theory. The IR computations showed no imaginary frequency for all molecules, proved the accuracy of the methods. The results revealed that, the silicon analogs have more benefits in terms of the structural and stability properties in comparison with the carbon analog.
- انتشار مقاله: 15-08-1396
- نویسندگان: Mehdi Nabati,Mehdi Nabati,Mehdi Nabati
- مشاهده
- جایگاه : پژوهشی
- مجله: Asian Journal of Green Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Molecular Simulation,Density functional theory,Nuclear Medicine,Pertechnetate oxoanion,Radiochemistry
- چکیده:
- چکیده انگلیسی: A quantum mechanical (QM) study is done to unveil the structural and electronic properties and spectroscopy analyses (IR and UV-Vis) of the alkali (Li, Na and K) and alkaline earth (Be, Mg and Ca) salts of the pertechnetate oxoanion (99mTcO4-) using density functional theory (DFT) method by the popular B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange correlation functional with 6-31+G(d,p) basis set. Also, the Lanl2DZ effective core potential basis set of theory is used to compute the technetium-99m radioisotopes. The frontier molecular orbitals (FMOs) calculations indicate that the sodium and beryllium salts of pertechnetate anion are more susceptible to react with electron-donating compounds and also, the oxygen atoms, technetium-99m radioisotopes and the cations (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) have negative, zero and positive electrostatic potentials, respectively.
- انتشار مقاله: 24-05-1397
- نویسندگان: Mehdi Nabati,Mehdi Nabati,Mehdi Nabati
- 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