首页 > 最新文献

Chemical Methodologies最新文献

英文 中文
Green Synthesis of ZnO Nanoparticles via Sol-gel Method and Investigation of Its Application in Solvent-free Synthesis of 12-Aryl-tetrahydrobenzo[α]xanthene-11-one Derivatives Under Microwave Irradiation 溶胶-凝胶法绿色合成纳米ZnO及其在微波辐射下无溶剂合成12-芳基四氢苯并[α]杂蒽-11- 1衍生物中的应用研究
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-08-20 DOI: 10.33945/SAMI/CHEMM.2019.6.2
Saeid Taghavi Fardood, A. Ramazani, Farzaneh Moradnia, Z. Afshari, Sara Ganjkhanlu, F. Zare
In this work, zinc oxide (ZnO) nanoparticles were fabricated using Arabic gum as a reducing and stabilizing agent by the novel sol-gel method without adding any surfactants. The synthesized nanoparticles were characterized by Fourier transform infrared spectroscopy (FTIR), powder X-ray diffraction (XRD), and scanning electron microscopy (SEM). Subsequently, ZnO nanoparticles as efficient catalysts were consumed for the three-component coupling of 2-naphthol, aldehydes, and dimedone under microwave irradiation and solvent-free conditions in order to furnish the corresponding synthesis of 12-aryl-tetrahydrobenzo[α]xanthene-11-one derivatives in high yields.
在不添加任何表面活性剂的情况下,以阿拉伯胶为还原剂和稳定剂,采用溶胶-凝胶法制备了氧化锌纳米颗粒。采用傅里叶变换红外光谱(FTIR)、粉末x射线衍射(XRD)和扫描电镜(SEM)对合成的纳米颗粒进行了表征。随后,利用ZnO纳米颗粒作为高效催化剂,在微波辐射和无溶剂条件下进行了2-萘酚、醛和二美酮的三组分偶联,从而高收率地合成了相应的12-芳基四氢苯并[α]杂蒽-11- 1衍生物。
{"title":"Green Synthesis of ZnO Nanoparticles via Sol-gel Method and Investigation of Its Application in Solvent-free Synthesis of 12-Aryl-tetrahydrobenzo[α]xanthene-11-one Derivatives Under Microwave Irradiation","authors":"Saeid Taghavi Fardood, A. Ramazani, Farzaneh Moradnia, Z. Afshari, Sara Ganjkhanlu, F. Zare","doi":"10.33945/SAMI/CHEMM.2019.6.2","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.2","url":null,"abstract":"In this work, zinc oxide (ZnO) nanoparticles were fabricated using Arabic gum as a reducing and stabilizing agent by the novel sol-gel method without adding any surfactants. The synthesized nanoparticles were characterized by Fourier transform infrared spectroscopy (FTIR), powder X-ray diffraction (XRD), and scanning electron microscopy (SEM). Subsequently, ZnO nanoparticles as efficient catalysts were consumed for the three-component coupling of 2-naphthol, aldehydes, and dimedone under microwave irradiation and solvent-free conditions in order to furnish the corresponding synthesis of 12-aryl-tetrahydrobenzo[α]xanthene-11-one derivatives in high yields.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"66 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74054587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 28
Dithiocarbamate Modified SPION-Chitosan Nanobiocomposite, a Promising Adsorbent for Bovine Serum Albumin (BSA) 二硫代氨基甲酸酯修饰spion -壳聚糖纳米生物复合材料对牛血清白蛋白的吸附剂研究
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-07-15 DOI: 10.33945/SAMI/CHEMM.2019.5.5
Esmail Doustkhah, M. Heydarizadeh, Z. Fathi, H. Mohtasham, S. Rostamnia, Morteza Hasani
In the present paper, bovine serum albumin (BSA) was studied for extraction case from a buffer solution through a new version of modified magnetic chitosan nanocomposite.  Post-modification of this magnetic chitosan led to conversion of amine groups to dithiocarbamate on the surface of chitosan which was wrapped to superparamagnetic iron oxide nanoparticles (SPION). Chitosan was converted to magnetic chitosan over co-precipitation of Fe2+ and Fe3+ under alkali conditions. Amines of chitosan were also converted to dithiocarbamate over the reaction of carbon disulfide. Study of the synthesized support in BSA extraction was achieved in further experiments.
本文采用新型改性壳聚糖纳米复合材料,研究了从缓冲液中提取牛血清白蛋白(BSA)的情况。对该磁性壳聚糖进行改性后,壳聚糖表面的胺基转化为二硫代氨基甲酸酯,壳聚糖表面包裹有超顺磁性氧化铁纳米颗粒(SPION)。在碱性条件下,通过Fe2+和Fe3+共沉淀法将壳聚糖转化为磁性壳聚糖。壳聚糖中的胺类也通过二硫化碳反应转化为二硫代氨基甲酸酯。在进一步的实验中,对合成载体在牛血清白蛋白提取中的作用进行了研究。
{"title":"Dithiocarbamate Modified SPION-Chitosan Nanobiocomposite, a Promising Adsorbent for Bovine Serum Albumin (BSA)","authors":"Esmail Doustkhah, M. Heydarizadeh, Z. Fathi, H. Mohtasham, S. Rostamnia, Morteza Hasani","doi":"10.33945/SAMI/CHEMM.2019.5.5","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.5.5","url":null,"abstract":"In the present paper, bovine serum albumin (BSA) was studied for extraction case from a buffer solution through a new version of modified magnetic chitosan nanocomposite.  Post-modification of this magnetic chitosan led to conversion of amine groups to dithiocarbamate on the surface of chitosan which was wrapped to superparamagnetic iron oxide nanoparticles (SPION). Chitosan was converted to magnetic chitosan over co-precipitation of Fe2+ and Fe3+ under alkali conditions. Amines of chitosan were also converted to dithiocarbamate over the reaction of carbon disulfide. Study of the synthesized support in BSA extraction was achieved in further experiments.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"40 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76195435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Studies on Isora Fibers Mixed with 1% Ricinoleic Acid Reinforced with Polypropylene 聚丙烯增强1%蓖麻油酸混纺Isora纤维的研究
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-06-03 DOI: 10.33945/SAMI/CHEMM.2019.6.9
A. U. Santhoskumar, N. Chitra
The aim of this study is to investigate the effectiveness of Isora fiber mixed with 1% ricinoleic acid as a reinforcement for polypropylene (PP) thermoplastic matrix. Isora fibers were subjected to mercerization prior to blending with PP in order to obtain good interfacial adhesion with the matrix. A PP/Isora composite has been prepared by melt blending of PP with 5%, 10%, 15%, 20% alkali treated Isora fiber in co-rotating twin screw extruder. The extruded strands are pelletized and then injection-moulded to obtain specimens. The optimum compositions of the PP/alkali treated Isora composites were mixed with 1% ricinoleic acid. Fiber-matrix adhesion will be analysed by mechanical and thermal properties of the composites which were evaluated.
本研究的目的是研究1%蓖麻油酸混合Isora纤维作为聚丙烯(PP)热塑性基体增强剂的有效性。为了获得与基体良好的界面附着力,Isora纤维在与PP共混之前进行丝光处理。将PP与5%、10%、15%、20%碱处理过的Isora纤维在同向双螺杆挤出机中熔融共混,制备了PP/Isora复合材料。挤压后的股被制成球团,然后注射成型以获得样品。以1%的蓖麻油酸为混合剂,得到聚丙烯/碱处理Isora复合材料的最佳组成。通过评估复合材料的力学和热性能来分析纤维-基体的粘附性。
{"title":"Studies on Isora Fibers Mixed with 1% Ricinoleic Acid Reinforced with Polypropylene","authors":"A. U. Santhoskumar, N. Chitra","doi":"10.33945/SAMI/CHEMM.2019.6.9","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.9","url":null,"abstract":"The aim of this study is to investigate the effectiveness of Isora fiber mixed with 1% ricinoleic acid as a reinforcement for polypropylene (PP) thermoplastic matrix. Isora fibers were subjected to mercerization prior to blending with PP in order to obtain good interfacial adhesion with the matrix. A PP/Isora composite has been prepared by melt blending of PP with 5%, 10%, 15%, 20% alkali treated Isora fiber in co-rotating twin screw extruder. The extruded strands are pelletized and then injection-moulded to obtain specimens. The optimum compositions of the PP/alkali treated Isora composites were mixed with 1% ricinoleic acid. Fiber-matrix adhesion will be analysed by mechanical and thermal properties of the composites which were evaluated.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"22 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91051688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Metal-Organic Framework MIL-53(Fe) as a highly efficient reusable catalyst for the synthesis of 2-aryl-1H-benzimidazole 金属-有机骨架MIL-53(Fe)作为2-芳基- 1h -苯并咪唑合成的高效可重复使用催化剂
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-05-29 DOI: 10.33945/SAMI/CHEMM.2019.6.8
Azadeh Nozarie
Metal-organic framework MIL-53(Fe) (MIL = Materials of Institute Lavoisier) as recyclable and heterogeneous catalyst efficiently catalyzed the synthesis of 2-Aryl-1H-Benzimidazole derivatives from o-phenylenediamine and aldehydes in solvent-free condition. This method provides benzimidazole in good to excellent yields with little catalyst loading. Furthermore, the catalyst can be readily isolated by filtering and no obvious loss of activity was observed when the catalyst was reused in five consecutive runs.
金属有机骨架MIL-53(Fe) (MIL = Materials of Institute Lavoisier)作为可循环非均相催化剂,在无溶剂条件下高效催化邻苯二胺和醛类化合物合成2-芳基- 1h -苯并咪唑衍生物。该方法在催化剂负载少的情况下,苯并咪唑的收率很高。此外,催化剂可以很容易地通过过滤分离,并且在连续五次重复使用时没有观察到明显的活性损失。
{"title":"Metal-Organic Framework MIL-53(Fe) as a highly efficient reusable catalyst for the synthesis of 2-aryl-1H-benzimidazole","authors":"Azadeh Nozarie","doi":"10.33945/SAMI/CHEMM.2019.6.8","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.8","url":null,"abstract":"Metal-organic framework MIL-53(Fe) (MIL = Materials of Institute Lavoisier) as recyclable and heterogeneous catalyst efficiently catalyzed the synthesis of 2-Aryl-1H-Benzimidazole derivatives from o-phenylenediamine and aldehydes in solvent-free condition. This method provides benzimidazole in good to excellent yields with little catalyst loading. Furthermore, the catalyst can be readily isolated by filtering and no obvious loss of activity was observed when the catalyst was reused in five consecutive runs.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"76 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81014182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
Green Synthesis of Benzimidazole Derivatives: an Overview on Green Chemistry and Its Applications 苯并咪唑衍生物的绿色合成:绿色化学及其应用综述
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-03-26 DOI: 10.33945/SAMI/CHEMM.2019.6.1
M. Asif
The chemical substances in our environment are rising day by day. Only some of them are degraded, but most of them are non-degradable. These non-degradable substances produce pollutions which cause instability, harm or discomfort to the ecosystem as pollutions and create a risk to the environment. To reduce the possibility of a system we must reduce the risk not by altering the effect but by the cause. Thus, green chemistry (GC) concept was introduced, and it is a rapidly emerging field of chemistry. The GC is the design of chemical products and procedures that decrease or remove the use and production of harmful substances. In recent years, various heterocyclic compounds have appeared owing to the extensive varieties of their pharmacological activities. Benzimidazole is a heterocyclic aromatic compound. It is a vital and advantaged structure in medicinal chemistry and plays a role with ample therapeutic activities like analgesic, anti-inflammatory, antiulcer, antihypertensive, antibacterial, antiviral, antifungal, anticancer and antihistaminic. Because of its value, the processes for their synthesis have become a focus of synthetic chemists. Therefore, this review aims at compiling the chemistry of differently substituted benzimidazoles and some other methods. Conventional methods of synthesis need longer heating time, complicated and tedious apparatus set up which result in high cost and pollution in contrast to greener methods which are inexpensive.
我们环境中的化学物质日益增多。其中只有一部分是可降解的,但大多数是不可降解的。这些不可降解的物质会产生污染,对生态系统造成不稳定、伤害或不适,并对环境造成风险。为了减少一种制度的可能性,我们必须通过改变原因而不是改变结果来减少风险。因此,绿色化学(GC)的概念被引入,是一个新兴的化学领域。GC是设计化学产品和程序,以减少或消除有害物质的使用和生产。近年来,各种各样的杂环化合物由于其药理活性的广泛变化而出现。苯并咪唑是一种杂环芳香化合物。它是药物化学中一种重要的优势结构,具有镇痛、抗炎、抗溃疡、降压、抗菌、抗病毒、抗真菌、抗癌、抗组胺等丰富的治疗活性。由于其价值,其合成工艺已成为合成化学家关注的焦点。因此,本文综述了不同取代的苯并咪唑的化学性质和其他一些方法。传统的合成方法需要较长的加热时间,设备设置复杂繁琐,成本高,污染大,而绿色合成方法则价格低廉。
{"title":"Green Synthesis of Benzimidazole Derivatives: an Overview on Green Chemistry and Its Applications","authors":"M. Asif","doi":"10.33945/SAMI/CHEMM.2019.6.1","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.1","url":null,"abstract":"The chemical substances in our environment are rising day by day. Only some of them are degraded, but most of them are non-degradable. These non-degradable substances produce pollutions which cause instability, harm or discomfort to the ecosystem as pollutions and create a risk to the environment. To reduce the possibility of a system we must reduce the risk not by altering the effect but by the cause. Thus, green chemistry (GC) concept was introduced, and it is a rapidly emerging field of chemistry. The GC is the design of chemical products and procedures that decrease or remove the use and production of harmful substances. In recent years, various heterocyclic compounds have appeared owing to the extensive varieties of their pharmacological activities. Benzimidazole is a heterocyclic aromatic compound. It is a vital and advantaged structure in medicinal chemistry and plays a role with ample therapeutic activities like analgesic, anti-inflammatory, antiulcer, antihypertensive, antibacterial, antiviral, antifungal, anticancer and antihistaminic. Because of its value, the processes for their synthesis have become a focus of synthetic chemists. Therefore, this review aims at compiling the chemistry of differently substituted benzimidazoles and some other methods. Conventional methods of synthesis need longer heating time, complicated and tedious apparatus set up which result in high cost and pollution in contrast to greener methods which are inexpensive.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"56 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84504383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Improving degradation of polyethylene /acrylic dextrose with ground nut powder 用坚果粉改善聚乙烯/丙烯酸葡萄糖的降解
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-03-02 DOI: 10.22034/AJGC.2019.159847.1119
S. Umapathi, Jaya Chitra Natarajan
The novel bio-based additives in the present research were incorporated into LDPE, LDPE in about 5 wt% subsequently processed to produce films of 50μ thickness. The bio-based additive such as acrylic dextrose (2.5%) /ground nut surface powder (2.5 %) (ADGN) additives were successfully mixed and their performance on the photo and biodegradability of polyethylene films were studied under the influence of accelerated UV/sunlight. The percentage of biodegradation of the photodegraded film was analyzed by ASTMD 5338-98. The photodegraded film was subjected to biodegradation in the presence of Bacillus licheniformis isolated from a dump. The percentage of biodegradation is 32%.
将本研究的新型生物基添加剂掺入LDPE中,约5%的LDPE随后加工成50μ厚度的薄膜。成功地混合了丙烯酸葡萄糖(2.5%)/花生表面粉(2.5%)添加剂,并在加速UV/日光的影响下研究了它们对聚乙烯薄膜的光降解性能和生物降解性。用ASTMD 5338-98测定光降解膜的生物降解率。光降解膜在从垃圾场分离的地衣芽孢杆菌存在下进行生物降解。生物降解率为32%。
{"title":"Improving degradation of polyethylene /acrylic dextrose with ground nut powder","authors":"S. Umapathi, Jaya Chitra Natarajan","doi":"10.22034/AJGC.2019.159847.1119","DOIUrl":"https://doi.org/10.22034/AJGC.2019.159847.1119","url":null,"abstract":"The novel bio-based additives in the present research were incorporated into LDPE, LDPE in about 5 wt% subsequently processed to produce films of 50μ thickness. The bio-based additive such as acrylic dextrose (2.5%) /ground nut surface powder (2.5 %) (ADGN) additives were successfully mixed and their performance on the photo and biodegradability of polyethylene films were studied under the influence of accelerated UV/sunlight. The percentage of biodegradation of the photodegraded film was analyzed by ASTMD 5338-98. The photodegraded film was subjected to biodegradation in the presence of Bacillus licheniformis isolated from a dump. The percentage of biodegradation is 32%.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"128 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76224429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment 甲氧氯普胺作为多巴胺D2受体小分子的计算机研究:量子力学(QM)分子对接处理
IF 5.6 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2019-01-29 DOI: 10.22034/AJGC.2019.152832.1111
M. Nabati, Hossein Mohammadnejad-Mehrabani, Abdolnaser Tavakkoli, M. Mazidi, E. Lohrasbi, Afshar Gravand, Hamideh Sabahnoo
The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization and all theoretical computations were carried out by density functional theory (DFT) method using the hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional employing the 6-31G(d,p) basis set of theory. Quantum-mechanical (QM) computations of the molecular structure geometry of the molecule under study were calculated with scaled quantum mechanics. The global reactivity descriptors like energy gap (Eg), ionization potential (IP), electron affinity (EA), chemical hardness (η), chemical softness (S), electronegativity (χ), electronic chemical potential (µ) and electrophilicity index (ω) can be obtained from the energies of the frontier molecular orbitals (HOMO and LUMO). The calculated global reactivity indices indicated that metoclopramide which was a stable small molecule can bind with the residues of the dopamine D2 receptor (D2R). Molecular docking studies showed that the steric interactions of the ligand with the residues Phe 198, Phe 382, Ala 122, Thr 119, Ser 197, Trp 386, Phe 390, Val 115, Cys 118 and Asp 114 from the protein binding site are the main binding modes between the ligand and the receptor.
目前的研究探索将包括研究标题分子的分子结构、键性质、稳定性、反应性和电子性质。采用6-31G(d,p)基理论集,采用B3LYP (Becke,三参数,Lee-Yang-Parr)交换相关泛函,采用密度泛函理论(DFT)方法进行分子优化和所有理论计算。所研究分子的分子结构几何的量子力学(QM)计算是用尺度量子力学计算的。能隙(Eg)、电离势(IP)、电子亲和力(EA)、化学硬度(η)、化学柔软度(S)、电负性(χ)、电子化学势(µ)和亲电性指数(ω)等全局反应性描述符可由前沿分子轨道(HOMO和LUMO)的能量得到。计算的整体反应性指数表明,甲氧氯普胺是一种稳定的小分子,可以与多巴胺D2受体(D2R)残基结合。分子对接研究表明,该配体与蛋白结合位点上的氨基酸残基Phe 198、Phe 382、Ala 122、Thr 119、Ser 197、Trp 386、Phe 390、Val 115、Cys 118和Asp 114的空间相互作用是该配体与受体的主要结合方式。
{"title":"In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment","authors":"M. Nabati, Hossein Mohammadnejad-Mehrabani, Abdolnaser Tavakkoli, M. Mazidi, E. Lohrasbi, Afshar Gravand, Hamideh Sabahnoo","doi":"10.22034/AJGC.2019.152832.1111","DOIUrl":"https://doi.org/10.22034/AJGC.2019.152832.1111","url":null,"abstract":"The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization and all theoretical computations were carried out by density functional theory (DFT) method using the hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional employing the 6-31G(d,p) basis set of theory. Quantum-mechanical (QM) computations of the molecular structure geometry of the molecule under study were calculated with scaled quantum mechanics. The global reactivity descriptors like energy gap (Eg), ionization potential (IP), electron affinity (EA), chemical hardness (η), chemical softness (S), electronegativity (χ), electronic chemical potential (µ) and electrophilicity index (ω) can be obtained from the energies of the frontier molecular orbitals (HOMO and LUMO). The calculated global reactivity indices indicated that metoclopramide which was a stable small molecule can bind with the residues of the dopamine D2 receptor (D2R). Molecular docking studies showed that the steric interactions of the ligand with the residues Phe 198, Phe 382, Ala 122, Thr 119, Ser 197, Trp 386, Phe 390, Val 115, Cys 118 and Asp 114 from the protein binding site are the main binding modes between the ligand and the receptor.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":"32 1","pages":""},"PeriodicalIF":5.6,"publicationDate":"2019-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87021008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
期刊
Chemical Methodologies
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1