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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Nanomedicine Journal
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,Density functional theory,Anticancer drug,Drug Delivery,Melphalan,Fullerene (C24)
- چکیده:
- چکیده انگلیسی: Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.
Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, some important parameters were assessed, including the adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity.
Results: According to the results, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, III-Isomer, and IV-Isomer were negatives at various temperatures, while for I-Isomer and II-Isomer were positives throughout the temperature range of 298.15-310.15 K.
Conclusion: Since according to the obtained results for adsorption of Melphalan on the C24 in , III-Isomer, and IV-Isomer were spontaneous at various temperatures, while I-Isomer and II-Isomer were not spontaneous throughout the temperature range of 298.15-310.15 K.
Conclusion: Since the adsorption of Melphalan with fullerene C24 is spontaneous. Moreover, the effects of temperature on thermodynamic parameters were investigated, and the calculated specific heat capacity values indicated that C24 could be utilized as a sensing material in the construction of thermal biosensors for Melphalan determination.- انتشار مقاله: 05-12-1397
- نویسندگان: Elaheh Sadat Mirkamali,Roya Ahmadi,Khadijah Kalateh,Goldasteh Zarei
- مشاهده
- جایگاه : پژوهشی
- مجله: Nanomedicine Journal
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,Density functional theory,Anticancer drug,Drug Delivery,Melphalan,Fullerene (C24)
- چکیده:
- چکیده انگلیسی: Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.
Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, some important parameters were assessed, including the adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity.
Results: According to the results, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, III-Isomer, and IV-Isomer were negatives at various temperatures, while for I-Isomer and II-Isomer were positives throughout the temperature range of 298.15-310.15 K.
Conclusion: Since according to the obtained results for adsorption of Melphalan on the C24 in , III-Isomer, and IV-Isomer were spontaneous at various temperatures, while I-Isomer and II-Isomer were not spontaneous throughout the temperature range of 298.15-310.15 K.
Conclusion: Since the adsorption of Melphalan with fullerene C24 is spontaneous. Moreover, the effects of temperature on thermodynamic parameters were investigated, and the calculated specific heat capacity values indicated that C24 could be utilized as a sensing material in the construction of thermal biosensors for Melphalan determination.- انتشار مقاله: 05-12-1397
- نویسندگان: Elaheh Sadat Mirkamali,Roya Ahmadi,Khadijah Kalateh,Goldasteh Zarei
- مشاهده
- 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: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Temperature,Enthalpy,Explosive,Boron nitride cage,TNT
- چکیده:
- چکیده انگلیسی: In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this aim, the materials on both sides of suggested synthesis reactions were geometrically optimized, and then, the calculations of the thermodynamic parameters were done on all of them. The values of enthalpy(ΔH), Gibbs free energy(ΔG) and Specific heat capacity(Cv) for these reactions were computed, also various parameters such as energy levels, the amount of HOMO/LUMO values and related parameters including electrophilicity scale, chemical hardness, chemical potential, and the maximum amount of electronic charge transferred were computed, Finally, the effect of type and Molecular weight of nano structure fullerene ( C24, B12N12) on explosion properties and other chemical properties of TNT were evaluated.
- انتشار مقاله: 15-11-1394
- نویسندگان: Roya Ahmadi,Maryam Ebrahimikia
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Nanoanalysis
- نوع مقاله: Journal Article
- کلمات کلیدی: Photodegradation,Ionic Liquid,SnO,Nanosheet,1-Pentyl-3-methylimidazolium bromide,Microflower,Remazol Black B
- چکیده:
- چکیده انگلیسی: In this study, simple ionic liquid-assisted preparation of SnO microflowers with nanosheet subunits
under reflux condition without calcination were described. Samples were synthesized using 1-pentyl-
3-methylimidazolium bromide, [pmim]Br, as an ionic liquid in different molar ratio, sodium hydroxide
and Tin(II) chloride. The results show that SnO with high purity and uniform size distribution was
obtained using 1:4:4 molar ratios of SnCl2/NaOH/IL by simple reflux method and the ionic liquid
only acts as a suitable template. The characterization of the products was carried out by FT-IR, X-ray
powder diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy
(EDXS) and DRS techniques. Photodegradation of Remazol Black B (RBB) from the aqueous solution
was investigated by SnO nanosheets (93.48% dye removal). The rate of degradation of RBB in the
presence of SnO is distinctive by the pseudo-first-order kinetic model (R2 > 0.79).- انتشار مقاله: 29-09-1398
- نویسندگان: Masoomeh Siminghad,Ashraf Sadat Shahvelayati,Shabnam Sheshmani,Roya Ahmadi
- 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,Density functional theory,Detection,Boron nitride cage,Melphalan
- چکیده:
- چکیده انگلیسی: In this study, boron nitride cage (B12N12) adsorption with Melphalan anticancer agent in solvent phase (water) was studied using the density function theory (DFT) method. First, the structure of the Melphalan, B12N12 and their derivatives were geometrically optimized in two different configurations, with a base set of 6-31G* and hybrid B3LYP functions. Then, IR calculations, frontier molecule orbital (FMO) studies, and molecular orbital analysis were performed. In addition, thermodynamic parameters including, Gibbs free energy (ΔGad) and enthalpy (ΔHad) variations indicated that the adsorption of Melphalan with B12N12 is intense, spontaneous, one-way and non-equilibrium. The effect of temperature was studied as well. The results proved that at K 305.15 the highest efficiency was achieved.
- انتشار مقاله: 17-06-1398
- نویسندگان: Elahe Sadat Mirkamali,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Midwifery and Reproductive Health
- نوع مقاله: Journal Article
- کلمات کلیدی: Menopause,Cimifugol,Salvigol,Sweats
- چکیده:
- چکیده انگلیسی: Background & aim: Hot flashes and night sweats are the most common consequences of menopause. This study aimed to compare the effects of Cimifugol and Salvigol capsules on night sweat in postmenopausal women.
Methods: This randomized clinical trial was carried out on 80 postmenopausal women who were assigned to two groups of Cimifugol (n=40) and Salvigol (n=40). The participants of each group were requested to take Cimifugol (6.5 mg) and Salvigol (100 mg) three times a day for two months. Wiklund vasomotor symptom scale was used to record the intensity and frequency of night sweats. The two groups completed this questionnaire before the intervention and then every week until the end of the intervention period (8 weeks). The data were analyzed in SPSS software (version 20) using through independent t-test, Chi-square, analysis of covariance, repeated measure ANOVA and repeated measure ANCOVA tests.
Results: The mean±SD values of the number of sweats as well as its duration in the Salvigol group were 8.93±6.350 and 6.15±4.394 before the intervention, respectively. However, the corresponding values were 2.53±1.132 and 195±1.108, respectively after the intervention (at the end of the eighth week). Salvigol reduced the frequency of night sweats in different weeks (p <0.001). No significant difference was observed before and after the intervention in the Cimifugol group regarding the frequency and duration of night sweat (P>0.05).
Conclusion: Based on the results, it is recommended to use Salvigol in the treatment of menopausal sweating.- انتشار مقاله: 13-01-1399
- نویسندگان: Arezoo Shayan,Seyedeh Zahra Masoumi,Farzaneh Soltani,Roya Ahmadi Nia Tabesh,Shirin Morakhani,Maryam Farhadian,Reyhaneh Ebrahimi
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Chemistry and Chemical Engineering
- نوع مقاله: Journal Article
- کلمات کلیدی: crystal structure,Thermogravimetric analysis,Nickel(II) complex,6-Methyl-2,2'-bipyridine,Luminescence spectroscopy
- چکیده:
- چکیده انگلیسی: A new binuclear complex of [{NiCl(6-mbipy)}2(μ-Cl)2] (1) was prepared from the reaction of NiCl2.6H2O and 6-methyl-2,2'-bipyridine (6-mbipy) in a mixture of methanol and acetonitrile. Suitable crystals of 1 for X-ray diffraction measurement were obtained by slow evaporation of the resulted green solution at room temperature. Complex 1 was characterized by spectral methods (IR, UV–Vis, and luminescence), elemental analysis (CHN), and single-crystal X-ray diffraction. The structure of 1 is centrosymmetric binuclear complex and each Ni(II) cation is five-coordinated in a slightly distorted square-pyramidal configuration. In this binuclear complex, the Ni…Ni distance is 3.533(1)Å. Furthermore, the luminescence emission of the title complex was blue-shifted and is stronger than that of free 6-methyl-2,2'-bipyridine ligand. Thermal stabilities of this complex was also studied by thermogravimetric analysis.
- انتشار مقاله: 25-02-1397
- نویسندگان: Vahid Amani,Maryam Zakeri,Roya Ahmadi
- مشاهده