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Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

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Computational Chemistry 2016年第1期4卷 11-16页

作者： masoud karimi Department of Chemistry Faculty of Science Islamic Azad University Arak Branch Arak Iran

This study aimed at investigating factors affecting the stability as well as structural properties of different Oxadiasole and Thiadiasole isomers based on theoretical level B3LYP/6-311+G**, Nuclear Magnetic Resonance (NMR), and Nucleus-independent Chemical Shift (NICS). Qualitative relationships between relative stabilities of 1,2,3-Oxadiazole, 1,2,4-Oxadiazole, 1,2,5-Oxadiazole and 1,3,4-Oxadiazole were obtained. Aromatic stabilization energy (ASE), aromatic ring current (NICS), HUMO-LUMO gaps, electro-negativity (X), hardness (η), softness (S), electro-philicity (ω) and structural parameters were also calculated in the same theoretical level. The results show that 1,3,4-Oxadiazole is more stable than 1,2,3-Oxadiazole, 1,2,4-Oxadiazole and 1,2,5-Oxadiazole. Unlike the trends observed in Oxadiazoles, 1,2,5-Thiadiazole isomer is more stable than other corresponding Isomers.

关键词： Oxadiazole DFT Ab Initio NMR

Common psychological disorders in elderly and their correlations with social support, Shiraz, Iran, 2018

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Frontiers of Nursing 2022年第1期9卷 115-121页

作者： Firoozeh Abbasi Seyyed Mansour Kashfi Hossein-Ali Nikbakht masoud karimi Department of Health Promotion School of HealthShiraz University of Medical SciencesShirazFars ***Iran Research Center for Health Sciences Institute of HealthDepartment of Public HealthShiraz University of Medical SciencesShirazFars ***Iran Department of Biostatistics and Epidemiology Faculty of MedicineSocial Determinants of Health Research CenterHealth Research InstituteBabol University of Medical SciencesBabolMazandaran ***Iran

Objective: To recognize and screen common mental disorders in elderlies and determine their relationship with social support in Shiraz, Iran. Methods: In this cross-sectional analytical study, 400 elderlies aged >60 years from Shiraz were selected through stratified random sampling. Data collection was done by 3 demographic data, Medical Outcome Study (MOS), social support, and standardization of mental disorders symptoms checklist 90 (SCL-90) questionnaires. The collected data were analyzed with SPSS 22, using descriptive statistics, Pearson correlation coefficient, and univariate and multivariate linear regression analyses. A P value <0.05 was regarded as statistically significant. Results: A total of 400 elderlies (mean age = 67.39 ± 6.89), among whom 204 individuals were female (51%), participated in the study. Somatization and phobic anxiety were the most (68.9%) and least (14.2%) prevalent disorders, respectively. The average total score of social support was 85.59 + 3.5. Social support and its 5 subscales showed statistically significant negative correlation with SCL-90 total scores and its 9 domains (P < 0.05). A 1-point increase in social support score results in reduction in the psychological disorders score by 0.35 point (P < 0.001). Conclusions: It seems necessary to plan and make policies by the authorities to increase social support and reduce the burden of common mental disorders in the elderly.

关键词： elderly psychological disorders mental health aging SCL-90

An index for evaluating distance of a healthy heart from Sino-Atrial blocking arrhythmia

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Journal of Biomedical Science and Engineering 2010年第3期3卷 308-316页

作者： Hossein Gholizade-Narm Morteza Khademi Asad Azemi masoud karimi-Ghartemani 不详

In this paper, an index for evaluating Distance of a healthy heart from Sino-Atrial Blocking Arrhythmia (SABA) is presented. After definition of the main pacemakers' model of heart, Sino-Atrial (SA) and Atrio-Ventricular nodes (AV), the boundary of synchronization, which demonstrates the boundary of blocking arrhythmia, is obtained using perturbation method. In order to estimate of healthy heart characteristics, a parameter estimator is introduced. The distance from SABA is calculated using Lagrange method and Kohn-Tucker conditions. In addition, the maximum admissible decrease in the coupling intensity and the maximum admissible increase in the discrepancy between the natural frequencies of two pacemakers are determined in order to maintain the synchronization between the two pacemakers.

关键词： Healthy Heart Blocking Arrhythmia Perturbation method Synchronization Boundary Optimization Bifurcation

Wettability alteration and retention of mixed polymer-grafted silica nanoparticles onto oil-wet porous medium

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Petroleum Science 2021年第3期18卷 962-982页

作者： Hamid Daneshmand masoud Rezaeinasab masoud Asgary Meysam karimi Department of Physics University of TehranTehranIran Department of Chemistry Faculty of ScienceYazd UniversityYazdIran Department of Materials Engineering Tarbiat Modares UniversityTehranIran Department of Material Science Shahreza BranchIslamic Azad UniversityIsfahanIran

Enhanced oil recovery(EOR)processes are applied to recover trapped or residual oil in the reservoir rocks after primary and secondary recovery *** the wettability of the rock from oil-wet to water-wet is named wettability *** is an important factor for *** to their unique properties,nanoparticles have gained great attention for improving oil *** the promising results,the main challenges of applying nanoparticles are related to the colloidal stability of the nanofuids in the harsh conditions of the *** recent years,polymer-grafted nanoparticles have been considered as novel promising materials for *** obtained results showed that adding a hydrophobic agent trimethoxy(propyl)silane on the surface of modifed silica nanoparticles with polyethylene glycol methyl ether has an efective role in improving retention and wettability alteration,especially in the oil-wet substrate due to hydrophobic *** modifed silica nanoparticle by mixed polyethylene glycol methyl ether(Mn~5000)and trimethoxy(propyl)silane showed a proper performance at a concentration of 1000 ppm and a salinity range of 2000-40,000 *** obtained fndings can help for a better understanding of the silica nanofuid modifcation with both hydrophilic and hydrophobic agents for the EOR application of near-wellbore.

关键词： Wettability alteration Retention Silica nanoparticle Surface modifcation Enhanced oil recovery

A numerical study on heat transfer enhancement and design of a heat exchanger with porous media in continuous hydrothermal flow synthesis system

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Chinese Journal of Chemical Engineering 2017年第10期25卷 1352-1359页

作者： Pedram karimi Pour-Fard Ebrahim Afshari masoud Ziaei-Rad Shahed Taghian-Dehaghani Department of Mechanical Engineering Faculty of Engneering University of Isfahan Hezar Jerib Ave. Isfahan 81746-73441 Iran

The aim of this study is to use a new configuration of porous media in a heat exchanger in continuous hydrothermal flow synthesis(CHFS)system to enhance the heat transfer and minimize the required length of the heat *** this purpose,numerous numerical simulations are performed to investigate performance of the system with porous ***,the numerical simulation for the heat exchanger in CHFS system is validated by experimental ***,porous media is added to the system and six different thicknesses for the porous media are examined to obtain the optimum thickness,based on the minimum required length of the heat ***,by changing the flow rate and inlet temperature of the product as well as the cooling water flow rate,the minimum required length of the heat exchanger with porous media for various inlet conditions is *** investigations indicate that using porous media with the proper thickness in the heat exchanger increases the cooling rate of the product by almost 40% and reduces the required length of the heat exchanger by approximately 35%.The results also illustrate that the most proper thickness of the porous media is approximately equal to 90% of the product tube's *** of this study lead to design a porous heat exchanger in CHFS system for various inlet conditions.

关键词： Continuous hydrothermal flow synthesis Heat exchanger Heat transfer enhancement Porous media Numerical simulation

Complexation of Sm^(3+) and pamidronate: A DFT study

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Journal of Rare Earths 2015年第3期33卷 310-319页

作者： masoud Arabieh Mohammad Hassan Khodabandeh Mohammad Hossein karimi-Jafari Carlos Platas-Iglesias Karim Zare Computational Chemistry Laboratory NSTRI 11365-8486 Tehran Iran Department of Chemistry Faculty of Science Shahid Beheshti University G.C. Evin 19839-63113 Tehran Iran Department of Bioinformatics Institute of Biochemistry and Biophysics University of Tehran 13145-1384 Tehran Iran Departamento de Química Fundamental Universidade da Coru?a Campus da Zapateira-Rúa da Fraga 10 15008 A Coru?a Spain

We reported a quantum mechanical study of the complexes formed between Sm3＋ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental p K a values pamidronate was expected to exist in aqueous solution, at physiologically relevant p H, in its di- and tri-protonated forms（denoted by H3 L and H2L）. The most stable structures of the ligands and Sm3＋ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2 L and H3 L bisphosphonates acted as a tridentate ligands in their complexes with Sm3＋. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2 L and H3 L complexes（CN=9 and 10）, but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution.

关键词： samarium radiopharmaceutical bisphosphonates solvent effects rare earths

Safety threshold of intravitreal clonidine in rabbit's eyes

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International Journal of Ophthalmology(English edition) 2018年第1期11卷 25-30页

作者： Homayoun Nikkhah Kiumars Heidari Garfami Mozhgan Rezaei Kanavi Ebrahim Mohammad Nashtaei Saeed karimi masoud Soheilian Ophthalmic Research Center Shahid Beheshti University of Medical Sciences Torfeh Eye Hospital Shahid Beheshti University of Medical Sciences Ocular Tissue Engineering Research Center Shahid Beheshti University of Medical Sciences Labbafinejad Medical Center Shahid Beheshti University of Medical Sciences

AIM： To determine the safe dose of intravitreal clonidine（IVC）, a potential drug for neuroprotection and angiogenesis inhibition in rabbits. METHODS： A total of 28 rabbits were divided into four groups. Three groups received IVC with concentrations of 15（Group A）, 25（Group B）, and 50（Group C） g/0.1 m L and the control group（Group D） received 0.1 m L balanced salt solution（BSS）. To investigate IVC safety, electroretinography（ERG） was performed at baseline, then at 1, 4 and 8 wk after injection. After last ERG, all rabbits were euthanized, their eyes were enucleated and subjected to routine histopathological evaluation, immunohistochemistry for glial fibrillary acidic protein（GFAP） and terminal deoxynucleotidyl transferase d UTP nick end labeling（TUNEL） ***： Based on ERG, histopathology, GFAP and TUNEL assay findings, 15 g IVC was determined as the safe dose in rabbit eyes. While, the results of routine histopathology and TUNEL assay were unremarkable in all groups, toxic effects attributed to 25 and 50 g IVC were demonstrated by ERG and GFAP tests. CONCLUSION： Totally 15 g clonidine is determined as the safe dose for intravitreal injection in rabbits. Contribution of IVC in neuroprotection and inhibition of angiogenesis deserve more studies.

关键词： clonidine intravitreal injection electroretinography glial fibrillary acidic protein TUNEL assay

新型高效催化剂1,3,5-三磺酸基苯催化合成4,4'-(芳亚甲基)双(1-氢-吡唑-5-醇)衍生物(英文)

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催化学报 2012年第12期33卷 1945-1949页

作者： Zahed karimi-JABERI Baharak POOLADIAN masoud MORADI Ehsan GHASEMI Department of Chemistry Firoozabad BranchIslamic Azad University

1,3,5-Tris(hydrogensulfato) benzene (THSB) was easily prepared by the reaction between phloroglucinol and chlorosulfonic acid in dichloromethane at room temperature. This compound was then used as an efficient catalyst for the synthesis of 4,4'-(arylmethylene)bis(1H-pyrazol-5-ols) through the condensation reactions of 1-phenyl-3-methylpyrazol-5-one with several different aromatic aldehydes in ethanol at 75 °C. The present methodology offers several advantages over existing methodologies, such as excellent yields, simple procedure,easy work-up and ecofriendly reaction conditions.

关键词：化学燃烧原理催化

玻璃体腔组织纤溶酶原激活剂治疗玻璃体黄斑粘连（英文）

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国际眼科杂志 2018年第2期18卷 219-225页

作者： Saeed karimi masoud Soheilian Homayoun Nikkhah Azadeh Haseli Mofrad Shahid Beheshti医科大学 Torfeh眼科医院眼科研究中心伊朗德黑兰*** Shahid Beheshti医科大学 Labbafinejad眼科医院眼科研究中心伊朗德黑兰*** Shahid Beheshti医科大学 Torfe临床研究发展部伊朗德黑兰***

目的:评估仅玻璃体腔注射组织纤溶酶原激活剂(TPA)对玻璃体黄斑牵引以及玻璃体腔注射TPA和贝伐单抗对视网膜血管疾病的改善作用。方法:前瞻性研究。对24例24眼患者进行干预性系统研究。其中5眼玻璃体黄斑牵引综合征(VMT),19眼视网膜血... 详细信息

目的:评估仅玻璃体腔注射组织纤溶酶原激活剂(TPA)对玻璃体黄斑牵引以及玻璃体腔注射TPA和贝伐单抗对视网膜血管疾病的改善作用。方法:前瞻性研究。对24例24眼患者进行干预性系统研究。其中5眼玻璃体黄斑牵引综合征(VMT),19眼视网膜血管疾病包括:糖尿病黄斑水肿(DME)眼,糖尿病性玻璃体出血(VH)眼,视网膜中央静脉阻塞(CRVO)和新生血管年龄相关性黄斑变性眼(AMD)。在注射前及注射1mo后分别进行视力,B超和OCT检查。3眼VMT接受玻璃体腔单次注射TPA50μg,2眼接受100μg注射。19例视网膜血管疾病患者接受玻璃体腔组织纤溶酶原激活剂(50μg)和贝伐单抗(1.25 mg)联合治疗。结果:纳入病例中男性10眼视网膜血管疾病和VMT患者平均年龄分别为56.8y和60.4y。纳入病例中男性10眼(41.7%),女性14眼(58.3%)。22眼(91.7%)晶状体眼,2眼(8.3%)人工晶状体眼。VMT和视网膜血管疾病的玻璃体后部脱离(PVD)分别为0(0/5)和57.8%(11/19)(P=0.04)。在改善最佳矫正视力(BCVA)和降低黄斑中心凹厚度(CMT)方面,与无PVD眼相比,有PVD眼改善更多。结论:在VMT患者中,单独玻璃体腔内注射TPA不能成功诱导玻璃体后部完全脱离。玻璃体腔联合注射TPA和贝伐单抗可引起视网膜血管疾病患者玻璃体后部脱离,提高最佳矫正视力以及降低黄斑中心凹厚度。

关键词：贝伐单抗玻璃体后部脱离组织纤维蛋白溶酶原激活剂