List of Articles

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  1 - Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study
  Mohammad Reza Jalali Sarvestani
  In this research, IR and NBO computations were employed for investigating the performance of fullerene (C20) as a sensing material for detection of quetiapine. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed quetiapine int More

  In this research, IR and NBO computations were employed for investigating the performance of fullerene (C20) as a sensing material for detection of quetiapine. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed quetiapine interaction with fullerene is exothermic, spontaneous and experimentally possible. The great values of thermodynamic constant revealed quetiapine adsorption on the surface of C20 is irreversible and non-equilibrium. The NBO results indicated a monovalent bond is formed between the medicine and the nanostructure with SP3 hybridization. Therefore, quetiapine interaction with fullerene is a chemisorption. The enhancement of specific heat capacity values of the drug and nano-adsorbent showed thermal conductivity in the adsorption process improved significantly and owing to the exothermic nature of interaction, fullerene can be used as a sensing material for construction of new thermal sensors to quetiapine determination. Structural parameters including bandgap, electrophilicity, chemical potential and chemical hardness were also computed and evaluated. The sharp decline in bandgap after the drug adsorption on the surface of nanostructure proved that the electrochemical conductivity and electrocatalytic properties improved after quetiapine interaction with the adsorbent and this nanostructure can be used for development of novel electrochemical sensor to quetiapine determination. Manuscript profile
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  2 - Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico
  khadijeh tavakoli hafshejani ali kazemi babahydari afsaneh nikkhah
  Helicobacter pylorus is a spiral-shaped bacterium that is Microaerophilic and gastric ulcer and gastritis is still a major factor. Fumarat reductase (FRD), a key enzyme in the anaerobic respiration Helicobacter pylori. Recently, the effect of some medications, includin More

  Helicobacter pylorus is a spiral-shaped bacterium that is Microaerophilic and gastric ulcer and gastritis is still a major factor. Fumarat reductase (FRD), a key enzyme in the anaerobic respiration Helicobacter pylori. Recently, the effect of some medications, including drug nizatidine inhibit FRD activity in H. pylori has been shown to inhibit cell growth and leads to cell death The aim of this study was to compare the antimicrobial effects of compounds on enzyme FRD yarrow plant molecular docking and molecular dynamics simulations are used. For this purpose, three-dimensional structure of compounds taken yarrow and optimized with Gaussian software and how to connect the components (energy connection) FRD enzyme was determined after modeling three-dimensional structure of the enzyme with the application Mdlr (Modeller10.14) and to evaluate and compare the results of yarrow compounds bind to the enzyme FRD of Nizatidine drug that has proven its effectiveness on FRD were used in docking studies and then yarrow compounds, three compounds had the highest binding energy for molecular dynamics simulations on FRD were selected enzymes. Complex molecular dynamics simulations using the best connection from docking were obtained after 10 nanoseconds of simulation showed that the calculated root mean square displacement (RMSD) fumarate reductase enzyme backbone of the entire simulation is almost homogenous. Indicating that the enzyme was stable during the simulation; Calculation distance of the center of gravity low thymol also stated that the distance between the three combined to better the enzyme's effect. Manuscript profile
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  3 - A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory
  abolghasem shameli Shima Jonidei
  In this study, the totemic structure, optical and electron properties, electron absorption spectrum, vibrational frequencies, thermodynamic properties and charge distribution of three amide and imidic acid structures of lenalidomide via quantum chemistry calculations us More

  In this study, the totemic structure, optical and electron properties, electron absorption spectrum, vibrational frequencies, thermodynamic properties and charge distribution of three amide and imidic acid structures of lenalidomide via quantum chemistry calculations using density functional theory (DFT) Time-dependent (TDDFT) hybridization with B3LYP function and base set 6-311 + G ** were investigated. The computational results show that the amide structure of lenalidomide has good quantum properties that can act as a drug. The energies of the amide and imidic acid structures of lenalidomide indicate that the amide structure with little energy difference is more stable than the imidic acid structure. Calculations of excited states show that the structure of the amide lenalidomide has better adsorption properties. The nonlinear optical properties of the amide structure of lenalidomide are also higher than the imidic acid structure of lenalidomide but the chemical hardness of the amide structure is lower than that of the imidic structure, indicating that the reactivity and charge transfer of the amide structure are higher than the imidic acid structure. Manuscript profile
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  4 - Use of spectroscopic manner GC and GC/MS for chemical composition of the essential oil pulicaria gnaphalodes (Vent) BOISS. From Iran
  Jafar Izadi Nia Hossin BakhBakhshian
  Use of spectroscopic manner GC and GC/MS for chemical composition of the essential oil pulicaria gnaphalodes (Vent) BOISS. From Iran Jafar Izadi Nia and Bakhshian Hossein Department of Chemistry, Islamic Azad University, Shahrood Branch, Shahrood, Iran In this investiga More

  Use of spectroscopic manner GC and GC/MS for chemical composition of the essential oil pulicaria gnaphalodes (Vent) BOISS. From Iran Jafar Izadi Nia and Bakhshian Hossein Department of Chemistry, Islamic Azad University, Shahrood Branch, Shahrood, Iran In this investigation pulicaria gnaphalodes (Vent) BOISS. Collected from ferdoos region, south khorassan province. The essential oil of plant obtain with hydrodistillation and HS-SPME. Citronellol(20.03%), 1,8-cineol(13.48%), α –pinene(6.16%) and Terpinen-4-ol(4.96%) were the main component in the essential oil abtaind with hydrodistillation. α-pinene(42.29%), 1,8- cineole(26.76%) and chrysanthenone(7.19%) were the main component of the flower essential oil. α-pinene(13.42%, 34.77% respectively) and 1,8- cineole(73.53%, 41.81% respectively) were thee main component in the essential oil of Leaf and stem (respectively) obtained with HS-SPME. Manuscript profile
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  5 - Solid Phase Extraction of Fluoxetine in water Samples by Carbon Nanotubes modified and its determination with Ultraviolet-Visible Spectrometry in Biological Samples
  ali moghimi Leila Daemi Kabiri Nazanin Farhadyar
  In this method, the use of drugs continues to increase which leads to an increase in environmental pollution; as a result, drug control is a common practice in many laboratories. This method is dedicated to improving a method to determine small amounts of fluoxetine in More

  In this method, the use of drugs continues to increase which leads to an increase in environmental pollution; as a result, drug control is a common practice in many laboratories. This method is dedicated to improving a method to determine small amounts of fluoxetine in a water and biological sample. In this study, new techniques were applied for solid phase extraction of insignificant amounts of fluoxetine in water samples by carbon nanotubes and its measurement with ultraviolet-visible spectroscopy in biological samples. These techniques are two-phase systems in which donor phases are fluoxetine-containing aqueous samples and acceptor phases are amino-functionalized carbon nanotubes. The experiments were carried out in two stages of extraction from desolate water samples of fluoxetine using methanol as solvent and the desolate samples were taken to UV-Vis spectrophotometer for further analysis. This method is inexpensive, simple and fast, and is consistent with many of the existing machine methods. Extraction parameters such as the effect of desolating organic solvents, pH of donor and acceptor phases, extraction time, desolation time, mixing speed, volume of donor phase and surfactant effect were optimized and quantitative investigations and measurements were done under optimum conditions. The techniques mentioned enjoy many advantages including short extraction time, low consumption of organic solvents, deleting the effect of previous experiments, low detection limit, and high concentration factor. Concentration factor and detection limit for fluoxetine were 14.3 and 13.6 μg, respectively. The linear amplitude was between 1-10 mg.L-1 and the relative standard deviation was 3.33 for fluoxetine and R2=0.9958. Manuscript profile
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  6 - Theoretical investigation of tautomerisation of 3-Amino-1H-1,2,4-Triazol-5(4H)-One by using quantum calculations by DFT method.
  بهزاد چهکندی
  در این تحقیق بررسی توتومریزاسیون و حالت‌های گذار مولکول 3-آمینو-1H-4،2،1- تری‌آزول-5)4H (- اٌن که حاصل از انتقالات 1و3 پروتون بین اتم های اکسیژن و نیتروژن است با استفاده از محاسبات کوانتومی در سطح محاسباتیDFT-B3LYP/6-311++G(d,p)، در فاز گازی و در محیطی با حضور یک و دو م More

  در این تحقیق بررسی توتومریزاسیون و حالت‌های گذار مولکول 3-آمینو-1H-4،2،1- تری‌آزول-5)4H (- اٌن که حاصل از انتقالات 1و3 پروتون بین اتم های اکسیژن و نیتروژن است با استفاده از محاسبات کوانتومی در سطح محاسباتیDFT-B3LYP/6-311++G(d,p)، در فاز گازی و در محیطی با حضور یک و دو مولکول آب انجام شده است. بدین منظور ساختار بهینه توتومرهای مختلف مولکول مورد نظر بدست آمده‌اند. همچنین با استفاده از محاسبات فرکانس در سطح محاسباتی مشابه، خواص ترمودینامیکی تعادل‌های مختلف توتومری از قبیل E∆، H∆، G∆ وKeq بدست آمده‌اند. سپس با استفاده از روش‌های QST2 و QST3 حالت های گذار تعادل‌های توتومری مختلف مولکول3-آمینو-1H-4،2،1- تری‌آزول-5)4H (- اٌن و مقادیر سینتیکی و ترمودینامیکی آنها محاسبه شده‌اند. اثرات تونل‌زنی نیز بر روی سرعت واکنش‌های مربوطه بررسی شده‌اند. نتایج نشان میدهند ثابت سرعت واکنش‌های توتومری مورد بررسی نسبت به اثرات تونل‌زنی حساسیت بالایی دارند و سرعت واکنش های توتومری در حدود چهار تا پنج برابر افزایش می‌یابند. همچنین محاسبات حالت گذارنشان می دهند در غیاب مولکول‌های آب سد انرژی مقدار بالایی دارد و سرعت واکنش های توتومری عمدتاً بدون حضور کاتالیزور خیلی آهسته بوده به عبارتی انجام‌پذیر نیستند. Manuscript profile