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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,Density functional theory,Graphene,Alanine
- چکیده:
- چکیده انگلیسی: In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. Afterwards, the values of adsorption energy, formation enthalpy, gibbs free energy and thermodynamic constant for alanine adsorption procedures were determined at different situations. The obtained results demonstrate that pure graphene and also meta silicon doped graphenes do not have any interaction with alanine molecules due to their positive formation enthalpy and gibbs free energy values. But doping graphene with silicon in para situation can lead to the spontaneous and exothermic adsorption of alanine because of the achieved negative ΔHf (-4.4040 and -2.6881 eV) and ΔGf (-3.3973 and -1.6887 eV). The great acquired thermodynamic constants (1.689× 10+28 and 6.140× 10+56) have also confirmed this results. Some chemical properties such as HOMO and LOMO energy levels, energy gap, electrophilicity, chemical potential, maximum transmitted electron and dipole moment in the reactions were also evaluated. And the acquired HOMO–LUMO gap values indicate that silicon doped graphene can also be useful for sensing this amino acid. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d) and the aqueous phase.
- انتشار مقاله: 12-02-1397
- نویسندگان: Roya Ahmadi,Mohammad Reza Jalali Sarvestani
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Water and Environmental Nanotechnology
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,Detection,DFT,Boron nitride cage,Nitroaromatic explosives
- چکیده:
- چکیده انگلیسی: This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed the adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative adsorption energy values and bond lengths between B12N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the findings proved B12N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for detection of trinitroanisole.
- انتشار مقاله: 05-12-1398
- نویسندگان: Mohammad Reza Jalali Sarvestani,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Water and Environmental Nanotechnology
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,Density functional theory,Graphene,Ag+
- چکیده:
- چکیده انگلیسی: In this study, the impact of doping graphene with silicon and germanium on the adsorption of Ag+ was evaluated by density functional theory. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them and some important parameters such as adsorption energy, Gibbs free energy changes, enthalpy variations, the thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap and electrophilicity were obtained and inspected. The achieved results indicate that by doping graphene with silicon and germanium the adsorption process has become more spontaneous, exothermic and experimentally feasible. The influence of temperature on the adsorption procedure was also checked out and the results indicate that 298.15 K is the optimum temperature for the desired process at all of the evaluated configurations. The HOMO-LUMO related parameters reveal that the pure and also doped nano-adsorbents are not appropriate sensing material in the construction of conductometric sensors but they can act as an eminent neutral ion carrier in the development of a potentiometric ion selective electrode for determination of silver (I) cations.
- انتشار مقاله: 07-05-1397
- نویسندگان: Mohammad Reza Jalali Sarvestani,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Medicinal and Chemical Sciences
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,NBO,Detection,Density functional theory (DFT),TNT,Boron nitride nanocone
- چکیده:
- چکیده انگلیسی: In this study, trinitrotoluene (TNT) adsorption on the surface of the boron nitride nanocone was investigated using the infra-red (IR), natural bond orbital (NBO), and frontier molecular orbital (FMO) computations. The calculated negative adsorption energies, Gibbs free energy changes (ΔGad) and great thermodynamic constants (Kth) showed that the TNT adsorption was spontaneous, irreversible, and experimentally possible. The effect of temperature on the thermodynamic parameters was also studied and the findings indicated that, at 298.15 K the TNT adsorption process had the highest efficiency. The values of the enthalpy changes (ΔHad) and specific heat capacity (CV) revealed that, BN nanocone can reduce the heat sensitivity of the TNT and this nanostructure can be used for making new thermal sensors for detecting the TNT. The NBO results revealed that, TNT interaction with BN nanocone was a chemisorption as monovalent chemical bonds with Sp 3 hybridization were formed between TNT and the adsorbent in all of the evaluated configurations. The computed DOS spectrums showed that, the BN nanocone was an ideal recognition element for developing novel TNT electrochemical sensors as the bandgap experienced a sharp increase in all of the studied configuration when TNT was adsorbed on the surface of the nanostructure. The frontiers molecular orbital parameters including the energies of HOMO and LUMO orbitals, electrophilicity, chemical hardness, chemical potential and maximum transferred charge was also evaluated and the results demonstrated that, the TNT reactivity and softness improved when it was adsorbed on the BN nanocone. All of the computations were conducted using the density functional theory method in the B3LYP/6-31 G(d) level of theory.
- انتشار مقاله: 04-01-1399
- نویسندگان: Mohammad Reza Jalali Sarvestani,Mohammad Reza Jalali Sarvestani,Mohammad Reza Jalali Sarvestani,Mohammad Reza Jalali Sarvestani
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Basic and Clinical Pathophysiology
- نوع مقاله: Journal Article
- کلمات کلیدی: Rat,Morphine,Ovary,Polycystic
- چکیده:
- چکیده انگلیسی: Background and Objective: The effect of opioids on the reproductive system has been studied as an attractive research field. In this study, the effect of morphine as an analgesic opioid was evaluated on the ovarian polycystic induction in the rat.
Materials & Methods: In this study, 24 female virgin Wistar rats weighing 200-250 g were injected with morphine (1-10 mg/kg/day) for 9 days. Control group received normal saline (1 ml/kg, i.p.) throughout the experimental period. After completion of injection period, all animals underwent surgery to collect the ovaries. After biometrical measurements, the ovaries specimens were fixed in the formalin to use in future study.
Results: The ovaries from morphine-injected rats had thick-wall follicular cysts whilst the control samples showed the Graafian follicles. In addition, the higher doses of morphine (10 mg/kg) led to much thicker wall cysts than the lower doses (1 mg/kg). However, the experimental samples did not show a significant difference versus control in view of their size.
Conclusion: The enhanced irregularity in the opioid system activity has been reported in polycystic ovary syndrome (PCOS). Based on these findings, the induction of connective disturbance between the opioid and the reproductive systems due to chronic use of the morphine may crucially play a role in ovarian polycystic induction in the rat.- انتشار مقاله: 22-02-1393
- نویسندگان: Manizheh Karami,Maryam Darban Fooladi,Mohammad Reza Jalali Nadoushan,Fatemeh Lakzaei
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Pathology
- نوع مقاله: Journal Article
- کلمات کلیدی: Rat,Diabetes Mellitus,CA1,Pyramidal neuron,Golgi staining
- چکیده:
- چکیده انگلیسی: Background and Objective: Although diabetes mellitus is known to be one of the risk factors for dementia but neuropathic changes in the brain of diabetic patients have not been completely revealed. Therefore, this research study was done to evaluate structural changes in pyramidal neurons of hippocampal CA1 area of male diabetic rats using Golgi-impregnation method. Materials and Methods: Male Wistar rats were randomly divided into control and diabetic groups. For induction of diabetes, streptozotocin (STZ) was injected (i.p.) at a single dose of 60 mg/kg. At the end of 1st and 2nd months, rats were transcardially perfused and Golgi-impregnation method was used to evaluate the changes of dendritic spines in CA1 area. Results: It was found out that there was a significant reduction in mean density of pyramidal neuron dendritic spines after 1 and 2 months in diabetic group as compared to age-matched controls (p
- انتشار مقاله: 06-07-1393
- نویسندگان: Mehrdad Roghani,Mohammad Taghi Joghataie,Mohammad Reza Jalali Nadoushan,Tourandokht Baluchnejadmojarad,Farshad Roghani Dehkordi
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Pathology
- نوع مقاله: Journal Article
- کلمات کلیدی: Histopathology,Wilms’ tumor
- چکیده:
- چکیده انگلیسی: Background and Objective: Wilms’ tumor has been recognized as the most common primary malignancy of kidney at childhood, comprises 5-6% of tumors in this period, and manifests itself with various clinical symptoms. Since there have been no sufficient studies in this field in Iran, therefore, this study was conducted to investigate its histopathology and clinical symptoms. Materials and Methods: This study was carried out on existing data from 66 children with a diagnosis of Wilms’ tumor at children hospital during the years 1984-1999. In this regard, personal and disease-related characteristics of patients including age, gender, tumor stage, histopathology, and involved kidney were evaluated and SPSS software and Chi-square, t-test, ANOVA, and Mann- Whitney U test were used for data analysis. Results: The most common age of disease incidence was 2-4 years. In this regard, girl/boy ratio was 1.5. Meanwhile, the prevalence of an abdominal mass as the most common symptom was 83.3%. Left kidney was involved in 47% of cases and 55 of patients had a favorable histology. In addition, there was a significant correlation between site of kidney involvement and tumor histology (p<0.005). Conclusion: Considering the achieved advances in the diagnosis and treatment of Wilms’ tumor, prompt identification with regard to clinical symptoms can have a valuable role in its effective management.
- انتشار مقاله: 06-07-1393
- نویسندگان: Seyed Mohammad Bagher AkhaviRad,Ali Davati,Mohammad Reza Jalali Nadoushan,Mehdi Abedini
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Pathology
- نوع مقاله: Journal Article
- کلمات کلیدی: Susceptibility,Urinary tract infections,Demographic characteristics,Microbial etiology
- چکیده:
- چکیده انگلیسی: Background and Objectives: This study was designed as a retrospective study on urine samples during three years in Shaheed Mostafa Khomeini Hospital to determine demographic characteristics of patients with urinary tract infection (UTI), microbial etiology, and susceptibility of isolated bacteria to antibiotics. Materials and Methods: All urines fulfilling the criteria for significant bacteriuria (>104 colonyforming units/ml of urine) were included in the study. Isolation and identification of bacteria was performed by standard method and susceptibility testing was determined by disk diffusion method according to NCCLS guideline. A total of 909 patients with urinary tract infection were enrolled in this study. Results: Mean age of the patients was 53.2 years. In addition, females were affected more often than males (female/male sex ratio was 2.22). Meanwhile, considering all strains, 79.5% were Gram-negative bacilli and 67.7% were Enterobacteriaceae. Furthermore, E.coli and Klebsiella spp represented the most common Gram-negative and Enterococci and S. aureus represented the most frequent Gram-positive isolates. The four most frequently isolated bacteria were E. coli (52.1%), Enterococci (10.5%), klebsiella spp. (10.3%), and pseudomonas spp. (9.4%). In addition, E. coli was significantly more common in females (56.6%) than in males (42.2%) and in outpatients (57.4%) than in inpatients (47.4%). The proportion of pseudomonas spp. was significantly higher in males (17.7%) than in females (5.6%). Enterococci were significantly more common in inpatients (12.5%) than in outpatients (8.4%). Altogether, the rate of susceptibility of all UTI pathogens was very low to ampicillin (6.9%) and high to cefotaxime (83.6%) and ciprofloxacin (78.2%). Urinary pathogens isolated from female patients and outpatients were more susceptible to most of examined antibiotics than those isolated from males and inpatients. Conclusion: It was found out that degrees for antibiotic resistance of urinary pathogens are alarming and show the necessity of keeping up the monitoring of antibiotics susceptibility in UTI isolates and restricting antibiotic consumption in our population.
- انتشار مقاله: 06-07-1393
- نویسندگان: Horieh Saderi,Parviz Owlia,Mohammad Reza Jalali Nadoushan,Farid Zaeri,Elaheh Zandieh
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Pathology
- نوع مقاله: Journal Article
- کلمات کلیدی: Grade,Transitional Cell Carcinoma of the urinary bladder (TCC),MDM2 oncoprotein
- چکیده:
- چکیده انگلیسی: Objective: Transitional cell carcinoma (TCC) of the urinary bladder is the second common cancer of the genitourinary tract. Several parameters such as clinical and pathological parameters, molecular factors, and etc play a role in determination of prognosis and type of treatment. In this research study, the relationship between grade and MDM2 oncoprotein overexpression in TCC of bladder was evaluated. Material and Methods: This cross-sectional study was carried out on 75 paraffinembedded tissue blocks (deposited in Pathology Department) from patients with TCC of urinary bladder from 2002 to 2005. In this respect, 3 μm sections were taken from each block. In one of the sections, grade of tumor was determined according to WHO/ISUP criteria using hematoxylin-eosin staining method. In another section, percent of MDM2 positive cells were determined by microscopic observation of 100 cells in each section using immunohistochemical technique and specific antibody. Results: Mean of MDM2 positive cells was %9.08 ± 4.7. In addition, mean of MDM2 positive cells in low malignant potential tissue (grade I), low grade tissue (grade II), and high grade tissue (grade III) was %3.6 ± 2.2, %8.2 ±3.5, and %13.1 ± 3.4 respectively. Meanwhile, a significant relationship was found out between grade and overexpression of MDM2 oncoprotein (p = 0.012). Conclusion: Overexpression of MDM2 oncoprotein exhibits a direct relationship with grade of TCC of the urinary bladder. The obtained results were consistent with the most previous studies. Therefore, through performing studies with a greater follow-up and entailing a larger population of patients, overexpression of MDM2 oncoprotein could be used as a prognostic parameter in TCC of urinary bladder.
- انتشار مقاله: 06-07-1393
- نویسندگان: Mohammad Reza Jalali Nadoushan,Ehsanollah Ghorbanian,Touraj Taheri
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Basic Medical Sciences
- نوع مقاله: Journal Article
- کلمات کلیدی: Amygdala,morphine dependence,naloxone,Nitric oxide
- چکیده:
- چکیده انگلیسی: Objective(s) Single injection of naloxone, a selective antagonist of morphine, prior to the drug conditioning testing was used to investigate on morphine dependence. Materials and Methods Conditioning to morphine (2.5-10 mg/kg, s.c.) was established in adult male Wistar rats (weighing 200-250 g) using an unbiased procedure. Nitric oxide agents were microinjected into the central amygdala prior to naloxone-paired place conditioning testing. Results The results showed that morphine produced a significant dose-dependent place preference in animals. Naloxone (0.1-0.4 mg/kg, i.p.) injections pre-testing of the response to morphine (7.5 mg/kg, s.c.) caused a significant aversion at the higher doses (0.4 mg/kg, i.p.). This response was reversed by microinjection of L-arginine (0.3-3 μg/rat, intra-central amygdala) prior to naloxone on the day of the testing. The response to L-arginine was blocked by pre-injection of NG-nitro-L-arginine methyl ester (L-NAME) (intra-central amygdala). Conclusion A single injection of naloxone on the test day of morphine place conditioning may simply reveal the occurrence of morphine dependence in rats, and that the nitric oxide in the central amygdala most likely plays a key role in this phenomenon.
- انتشار مقاله: 30-06-1394
- نویسندگان: Mahnaz Rahimpour,Manizheh Karami,Sara Karimi,Abbas Haghparast,Mohammad Reza Jalali,Farzaneh Sabouni
- مشاهده