مطالعه ارتباط کمی ساختار-فعالیت (QSAR) مبتنی بر الگوریتم ژنتیک رگرسیون خطی چندگانه (GA-MLR) برای پیشگویی سمیت (logIC50) و لگاریتم ضریب توزیع اکتانول-آب (logPow) برخی مشتقات کاربامات به عنوان آفت کش انجام شد. ساختار ترکیبات شیمیایی با نرم افزاز گوسین 98 و روش هارتری‌فاک و سری پایه G*31-6 (HF/6-31G*) بهینه شدند. توصیفگرهای مولکولی با نرم‌افزار دراگون محاسبه شد. مجموعه داده‌ها به‌ طور تصادفی به دو دسته آموزش و آزمون تقسیم گردیدند. مناسب‌ترین توصیف‌گرهای با استفاده از روش الگوریتم ژنتیک وبرگشتی تعیین شدند. بهترین مدل GA-MLR با استفاده از پارامترهای آماری مانند مجذور ضریب همبستگی (R2)، ضریب همبستگی تنظیم شده (R2adj)، ریشه مربعات میانگین خطا (RMSE) برای دودسته آموزش و آزمون انتخاب گردید. بهترین مدل QSAR مبتنی بر پارامترهای آماری اعتبارسنجی تقاطعی آزمون خارجی (LOO)، پارمترهای اعتبارسنجی خارجی (Q2F1, Q2F2, Q2F3) و ضریب همبستگی تطابق (CCC) برای کیفیت توانایی پیشگویی مدل GA-MLR بررسی گردید. این نتایج نشان می دهد که مدل‌ های GA-MLR می‌تواند برای پیشگویی فعالیت مشتقات کاربامات مورد استفاده قرار گیرد. تفاصيل المقالة

A novel metal–organic framework (MOF), with the formula [Cu(II)L]n (L= 4, 4′-diamino diphenyl sulfone), has been synthesized conventionally and hydrothermally methods and characterized by FT-IR, PXRD, EDX, and SEM techniques. The results MOFs were applied for photodegradation of Methylene Blue (MB). The influence of affecting variables, such as initial MB dye concentration (2–8mg L−1), Cu(II)-MOF mass (0.01–0.03 mg), pH (3.0–9.0), and time of irradiation (30–90 min). The photocatalytic degradation efficiency was investigated by the central composite design (CCD) methodology. The results of CCD analysis for optimum values of variables revealed that Cu(II)-MOF mass was 0.025g, the initial concentration of MB was 3.51 mg L−1, pH was 4.50 and irradiation time was 75 min.Under the optimum conditions, the photocatalytic MB degradation percentage at the desirability function value of 1.0 was found to be 70%. In addition, the obtained R2 value of 0.97 in the regression analysis showed a high photocatalytic efficiency of the proposed method for MB degradation. تفاصيل المقالة

In recent decades, the focus of science and industry has been concentrated on production of metal nanoparticles (NPs). In this study, the biosynthesis of silver NPs by using Tragopogon buphthalmoides (Tragopogon b.) plant was investigated. Various effective parameter on the synthesis such as pH, extract volume, concentration of silver nitrate, temperature and reaction time were optimized. Silver nanoparticles were synthesized under optimal conditions of 0.5 mL Tragopogon b. extract, 4.5 mM silver nitrate, pH=10, temperature=70 °C and synthesis time of 180 min. Characterization of synthesized NPs performed at optimal condition by using UV-Vis spectroscopy, X-ray diffraction (XRD), Transmission electron microscopy (TEM), Field emission scanning electron microscopy (FE-SEM) and Fourier transform infrared spectroscopy (FT-IR). Also study of first and second-order kinetic to adsorption process of methylene blue by synthesized NPs at the optimal condition was performed. Resulted absorption peaks, indicated strong peaks around the λ = 420 nm which is the certain wavelength for silver NPs. TEM studies indicated that the silver NPs are spherical with average diameter of 13 nm. In adsorption kinetic studies was find out that, the adsorption process follows the second-order kinetic model (R2 = 0.9977, qe = 21.79 mg/g) . The results of present study showed that the plants well play role in reducing and stabilizing the metal NPs, due to their antioxidant properties and high secondary constituents and have high potential to synthesis of metal NPs which can be used in removal of dye contaminants. تفاصيل المقالة

The use of various plant materials for the synthesis of nanoparticles is considered as green synthesis, which does not involve any harmful chemicals. In this study, silver nanoparticles were synthesized by a fast, one-step method and a green biosynthesis method by regenerating a silver nitrate solution using Oak peel extract containing biomolecule which as a reducing and stabilizing element Suitable to play a role. Effective parameters such as pH of solution, silver nitrate concentration, temperature and contact time were studied and optimized The structure and properties of nanoparticles were determined by spectroscopic absorption analyzes UV-Visible, Scanning electron microscopy, X-ray diffraction and Fourier transform infrared spectroscopy. According to the Sherer-Debye equation, the size of the nanoparticles was measured 29 nm. Then the antibacterial effect of nanoparticles produced against two strains of pathogenic bacteria, gram positive Staphylococcuas aureus and gram negative Escherichia coli was investigated by disk diffusion and determination of minimum inhibitory concentration(MIC) methods. The results of the antibacterial activities test showed that the nanoparticles produced from Oak Peel had a good effect on both bacteria. The purpose of this research is to synthesis and develop a new method for the preparation of silver nanoparticles using environmental methods. تفاصيل المقالة

A novel metal-organic framework (MOF), with the formula [Cu(II)L]n (L= 4, 4′-diamino diphenyl sulfone), has been synthesized conventionally and hydrothermally methods and characterized by FT-IR, PXRD, EDX, and SEM techniques. The results MOFs were applied for photodegradation of MethyleneBlue (MB). The influence of affecting variables, such as initial MB dye concentration (2–8mg L−1), Cu(II)-MOF mass (0.01–0.03 mg), pH (3.0–9.0), and time of irradiation (30–90 min). The photocatalytic degradation efficiency was investigated by the central composite design (CCD) methodology. The results of CCD analysis for optimum values of variables revealed that Cu(II)-MOF mass was 0.025g, theinitial concentration of MB was 3.51 mg L−1, pH was 4.50, and irradiation time was 75 min. Under the optimum conditions, the photocatalytic MB degradation percentage at the desirability function value of 1.0 was found to be 70%. In addition, the obtained R2 value of 0.97 in the regression analysis showed a high photocatalytic efficiency of the proposed method for MB degradation. تفاصيل المقالة

A novel metal–organic framework (MOF), with the formula [Cu(II)L]n (L=4, 4′-diamino diphenyl sulfone), has been synthesized conventionally andhydrothermally methods and characterized by FT-IR, PXRD, EDX, and SEMtechniques. The results MOFs were applied for photodegradation of MethyleneBlue (MB). The influence of affecting variables, such as initial MB dyeconcentration (2–8mg L−1), Cu(II)-MOF mass (0.01–0.03 mg), pH (3.0–9.0), andtime of irradiation (30–90 min). The photocatalytic degradation efficiency wasinvestigated by the central composite design (CCD) methodology. The resultsof CCD analysis for optimum values of variables revealed that Cu(II)-MOF masswas 0.025g, the initial concentration of MB was 3.51 mg L−1, pH was 4.50 andirradiation time was 75 min.Under the optimum conditions, the photocatalytic MBdegradation percentage at the desirability function value of 1.0 was found to be70%. In addition, the obtained R2 value of 0.97 in the regression analysis showeda high photocatalytic efficiency of the proposed method for MB degradation. تفاصيل المقالة

In recent decades, the focus of science and industry has been concentrated on production of metalnanoparticles (NPs). In this study, the biosynthesis of silver NPs by using Tragopogon buphthalmoides(Tragopogon b.) plant was investigated. Various effective parameters on the synthesis such as pH, extractvolume, concentration of silver nitrate, temperature and reaction time were optimized. Silver nanoparticleswere synthesized under optimal conditions of 0.5 mL Tragopogon b. extract, 4.5 mM silver nitrate,pH=10, temperature=70 °C and synthesis time of 180 min. Characterization of synthesized NPs performedat optimal condition by using UV-Vis spectroscopy, X-ray diffraction (XRD), Transmission electronmicroscopy (TEM), Field emission scanning electron microscopy (FE-SEM) and Fourier transform infraredspectroscopy (FT-IR). Also study of first and second-order kinetic to the adsorption process of methyleneblue by synthesized NPs at the optimal condition was performed. Resulted absorption peaks, indicatedstrong peaks around the λ = 420 nm which is the certain wavelength for silver NPs. TEM studies indicatedthat the silver NPs are spherical with an average diameter of 13 nm. In adsorption kinetic studies havefound out, the adsorption process follows the second-order kinetic model (R2 = 0.9977, qe = 21.79 mg/g).The results of the present study showed that the plants play a significant role in reducing and stabilizingthe metal NPs, due to their antioxidant properties and high secondary constituents and have high potentialfor synthesis of metal NPs which can be used in the removal of dye contaminants. تفاصيل المقالة