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3D-QSAR, Molecular Docking and ADME Studies on Indole Analogues Reveal Antidepressant Activity Through Monoamine Oxidase-A Inhibition 吲哚类似物的3D-QSAR、分子对接和ADME研究通过单胺氧化酶a抑制揭示抗抑郁活性
4区 化学 Pub Date : 2023-10-18 DOI: 10.56042/ijc.v62i10.3779
Monoamine oxidase (MAO) enzymes oversee the concentration of neurotransmitters and intracellular amines in the brain and peripheral tissues by catalysing their oxidative deamination and represents a crucial target in drug designing for the management of neurological and psychiatric disorders. Present study is an effort to present an economical fast high throughput screening easy method to identify indole analogues as potent MAO inhibitors, using different computational techniques. CoMSIA field-based 3D-QSAR models were developed by applying the partial least squares regression algorithm that exhibited satisfactory predictive and descriptive capability with statistical parameters R² (0.9557) and Q² (0.8529). Generated model (s) helped in explaining the key descriptors firmly related with MAO inhibitory activity and were used to generate library of 1853 indole derivatives.  Library was evaluated and resulted in the dentification of 30indole derivatives with high docking scores (-9.978 to -7.136) in comparison to the antidepressant standard drug Isocarboxazid (-7.125). Further, these compounds were scrutinized through drug-likeliness profiles and Desmond's molecular dynamics simulations studies for 100 ns.  Further in vitro and in vivo studies on these molecules might provide us with new drug candidate for the treatment of depression with high therapeutic index.
单胺氧化酶通过催化神经递质和细胞内胺在大脑和外周组织中的氧化脱胺作用来监督神经递质和细胞内胺的浓度,是神经和精神疾病治疗药物设计中的一个重要靶点。采用偏最小二乘回归算法建立CoMSIA现场3D-QSAR模型,统计参数R²(0.9557)和Q²(0.8529)具有较好的预测和描述能力。对文库进行评估,鉴定出30个吲哚衍生物,与抗抑郁标准药异羧肼(-7.125)相比,对接评分较高(-9.978至-7.136)。此外,这些化合物通过药物可能性谱和Desmond的100 ns分子动力学模拟研究进行了仔细检查。对这些分子的进一步体外和体内研究可能为我们提供治疗指数高的治疗抑郁症的新候选药物。
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引用次数: 0
Synthesis, characterization and in vitro antitumor activities of a biimidazole-chelated Ir(III) complex 双咪唑螯合Ir(III)配合物的合成、表征及体外抗肿瘤活性研究
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.5359
In this paper, a new cyclometalated iridium(III) complex [Ir(ppy)2(mbiim)]Cl (Ir3) (in which mbiim = 1-Methyl-2,2'-biimidazole, ppy = 2-phenylpyridine) has been successfully synthesized and characterized by ESI-MS, UV-Vis spectroscopy and 1H NMR. The fluorescence properties of Ir3 have been studied in different pH value conditions. The fluorescence properties show that the fluorescence intensity of Ir3 decreases with the increase of pH in the experiment range, which is due to the protonation/deprotonation of active hydrogen of the imidazole ring on the imidazole ligand. Moreover, the photodynamic antitumor activities in vitro of three Ir(III) complexes have been investigated by MTT assay against four cell lines (HeLa, A549, A549R and LO2). These complexes exhibit low dark toxicity and high phototoxicity in three tumor cells. To our excitement, Ir3 has achieved satisfactory photodynamic therapy effects on cisplatin-resistant tumor cell lines A549R, while its toxicity towards normal cells is relatively lower. The results indicate that Ir3 is a relatively ideal photosensitizer, which may be developed into a new potential photodynamic therapy reagent against tumor.
本文成功合成了一种新的环金属化铱(III)配合物[Ir(ppy)2(mbiim)]Cl (Ir3)(其中mbiim = 1-甲基-2,2'-双咪唑,ppy = 2-苯基吡啶),并用ESI-MS、UV-Vis光谱和1h - NMR对其进行了表征。研究了Ir3在不同pH值条件下的荧光性质。荧光性质表明,在实验范围内,Ir3的荧光强度随着pH的增加而降低,这是由于咪唑配体上咪唑环上活性氢的质子化/去质子化所致。此外,采用MTT法研究了3种Ir(III)复合物对4种细胞系(HeLa、A549、A549R和LO2)的体外光动力抗肿瘤活性。这些复合物在三种肿瘤细胞中表现出低暗毒性和高光毒性。令人兴奋的是,Ir3对顺铂耐药肿瘤细胞系A549R取得了满意的光动力治疗效果,而对正常细胞的毒性相对较低。结果表明,Ir3是一种较为理想的光敏剂,有可能发展成为一种新的有潜力的肿瘤光动力治疗试剂。
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引用次数: 0
Ultrasonic study for the molecular interactions of the ternary liquid mixture of p-anisaldehyde (4-methoxy benzaldehyde) with dimethylamine (N-methylmethanamine) and n-hexane at various temperatures 超声波研究了对茴香醛(4-甲氧基苯甲醛)与二甲胺(n-甲基甲烷胺)和正己烷三元液体混合物在不同温度下的分子相互作用
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.5361
The thermo-physical parameters like density (ρ), ultrasonic velocity (u) and viscosity (η) have been experimentally measured for the ternary liquid mixture of para-anisaldehyde (4-methoxy benzaldehyde) in n-Hexane solution with dimethylamine at various temperatures such as 303 K, 308 K and 313 K and at fixed frequency of 2 MHz. The thermodynamic and acoustical parameters such as adiabatic compressibility (β), internal pressure (πi), cohesive energy (CE), free volume (Vf), free length (Lf), acoustic impedance (z), viscous relaxation time, Lennard Jones potential (LJP), and K value have been calculated from the experimental data. The various excess properties including excess acoustic impedance (ZE), excess free length ( , excess adiabatic compressibility (βE), excess free volume (VfE), excess ultrasonic velocity (UE) and excess internal pressure (πiE) have also been computed from the calculated values. The values of , ZE, and  for each mixture have been fitted to the Redlich –Kister polynomial equation. The variation of these parameters with respect to different concentration at different temperatures for the ternary system of para-anisaldehyde + dimethylamine + n-hexane has been studied in accordance with their strength of molecular interaction under the influence of ultrasonic wave of frequency 2 MHz.
实验测量了对茴香醛(4-甲氧基苯甲醛)在正己烷溶液中与二甲胺在不同温度(303 K、308 K和313 K)和固定频率(2 MHz)下的热物性参数(ρ)、超声速度(u)和粘度(η)。根据实验数据计算了绝热压缩率(β)、内压(πi)、结合能(CE)、自由体积(Vf)、自由长度(Lf)、声阻抗(z)、粘性松弛时间、Lennard Jones势(LJP)和K值等热力学和声学参数。并根据计算值计算了超声阻抗(ZE)、超自由长度(βE)、超绝热压缩系数(βE)、超自由体积(VfE)、超超声速度(UE)和超内压(πiE)等各种超特性。每种混合物的、ZE和 的值已拟合到Redlich -Kister多项式方程中。在频率为2 MHz的超声波作用下,研究了对茴香醛+二甲胺+正己烷三元体系的这些参数在不同温度下随浓度的变化规律。
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引用次数: 0
Synthesis of ternary metal complexes of bivalent metal ions with benzimidazole derivative and their antimicrobial studies 二价金属离子与苯并咪唑衍生物三元配合物的合成及其抑菌研究
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.5360
A rapid, conventional reflux and efficient procedure is used to synthesize a series of ternary metal complexes derived from Schiff base of 2-aminobenzimidazole with 2-chloroacetophenone and secondary ligands (8-hydroxy quinoline or l-histidine). Our present work focuses on the potential of the synthesized Schiff base, its metal complexes and the study of their antimicrobial activity. All these compounds are characterized by elemental analysis, melting point, magnetic moment measurement, molar conductance measurement and various spectral techniques such as FTIR, 1H NMR, and mass spectra. Among these synthesized complexes, Ni(II) complex having 8-hydroxyquinoline as a secondary ligand exhibits excellent antifungal activity against Aspergillus niger compared to standard Ketoconazole whereas other metal complexes show good to moderate activity against gram-positive bacteria i.e. Staphylococcus aureus and gram-negative bacteria i.e. Escherichia coli compared to standard Ciprofloxacin.
采用一种快速、传统的回流和高效的方法合成了一系列由2-氨基苯并咪唑席夫碱与2-氯苯乙酮和二级配体(8-羟基喹啉或l-组氨酸)衍生的三元金属配合物。我们目前的工作重点是合成希夫碱及其金属配合物的潜力及其抗菌活性的研究。所有这些化合物都通过元素分析、熔点、磁矩测量、摩尔电导测量和各种光谱技术(如FTIR、NMR和质谱)来表征。在这些合成的配合物中,与标准酮康唑相比,以8-羟基喹啉为次级配体的Ni(II)配合物对黑曲霉具有良好的抗真菌活性,而与标准环丙沙星相比,其他金属配合物对革兰氏阳性菌(如金黄色葡萄球菌)和革兰氏阴性菌(如大肠杆菌)具有良好至中等的抗真菌活性。
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引用次数: 0
Nanocomposite γ-ferric oxide (γ-Fe2O3) mediated, green, solvent free, one pot synthesis of naturally occurring acetate esters 纳米复合γ-三氧化铁(γ-Fe2O3)介导,绿色,无溶剂,一锅合成天然醋酸酯
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.5358
Nanocomposite ferric oxide, γ-Fe2O3 has been synthesized using different structure directing agents by sol-gel method. The synthesized γ-Fe2O3 has been characterized by XRD and FT-IR. Using this nano-ferric oxide catalyst, different naturally occurring acetate esters have been synthesized and analyzed using spectroscopic methods. The catalytic activity of the catalyst has been investigated for the green, solvent free, one pot synthesis of naturally occurring acetate esters. It is observed that the γ-Fe2O3, synthesized by using urea as structure directing agent shows the highest percent conversion of acetic acid as compared to those synthesized via other methods.
采用溶胶-凝胶法制备了不同结构的定向剂,合成了纳米复合氧化铁γ-Fe2O3。用XRD和FT-IR对合成的γ-Fe2O3进行了表征。利用这种纳米氧化铁催化剂合成了不同的天然乙酸酯,并用光谱方法对其进行了分析。考察了该催化剂对天然醋酸酯的绿色、无溶剂、一锅合成的催化活性。结果表明,以尿素为结构导向剂合成的γ-Fe2O3与其他方法合成的产物相比,乙酸转化率最高。
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引用次数: 0
Schiff base metal complex synthesis, characterization, and antimicrobial application 希夫贱金属配合物的合成、表征及抗菌应用
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.5380
There is a wide variety of biological activity that may be shown by complexes of mixed ligands with transition metal ions. Schiff bases, which are compounds that include an azomethine (C=N) group and amino acids, are very versatile molecules that may be used in the construction of ternary complexes. All three novel metal complex derivatives from the 4-(5-((2-hydroxybenzylidene)amino)-1,3,4-thiadiazol-2-yl)benzonitrile in alcoholic medium have been effectively synthesised by combining HL with the metal ions Mg(II), Zn(II) and Sn(II). Elemental analysis, molecular weight, magnetic moment and spectroscopic methods have been used to characterise the prepared complexes. Biological evaluation of the ligand and its metal complexes has demonstrated weak to significant antibacterial activity, relative to the standard antibiotic (Kanamycin). The prepared metal bound complexes are bactericidal to a greater extent than the corresponding unbounded Schiff base ligand.
混合配体与过渡金属离子的配合物具有多种多样的生物活性。希夫碱是一种包括亚甲胺(C=N)基团和氨基酸的化合物,是一种用途广泛的分子,可用于构建三元配合物。通过与金属离子Mg(II)、Zn(II)和Sn(II)结合,在酒精介质中有效合成了4-(5-(2-羟基苄基)氨基)-1,3,4-噻二唑-2-基)苯腈的三种新型金属配合物衍生物。采用元素分析、分子量、磁矩和光谱等方法对所制备的配合物进行了表征。配体及其金属配合物的生物学评价表明,相对于标准抗生素(卡那霉素),该配体的抗菌活性较弱。所制备的金属结合配合物比相应的无界希夫碱配体具有更大程度的杀菌作用。
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引用次数: 0
Pyridine-2,6-dicarboxamide-based fluorescent sensor for detection of Fe3+ and Hg2+ 吡啶-2,6-二羧基荧光传感器检测Fe3+和Hg2+
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.5375
Novel and efficient fluorescent probes having N2, N6-bis(5-Mercapto-1,3,4-thiadiazol-2-yl)pyridine-2,6-dicarboxamide (TPDC) are synthesized by the condensation reaction between pyridine-2,6-dicarboxylic acid and amino derivatives of thiadiazoles. The novel fluorescent probe TPDC exhibits a highly sensitive and selective response to Fe3+ and Hg2+ ions in HEPES buffer solution showing the detection limit to be 0.49 micromole and 0.0066 micromole, respectively. The binding stoichiometry of TPDC with Fe3+ and Hg2+ have been estimated by Jobs plot and found to be 1:1. These have been confirmed by MS spectra.  The stability constant of the fluorescent probe with Fe3+ and Hg2+ has been determined by the Benesi–Hildebrand equation.  The binding constant for Fe3+ and Hg2+ ions are 2.54 × 101 M−1 and 0.18 × 102 M−1, respectively. The crystallinity of compounds have also been calculated by XRD spectra and found to be 66.37%.
以吡啶-2,6-二羧酸与噻二唑的氨基衍生物为缩合反应,合成了具有N2, n6 -二(5-巯基-1,3,4-噻二唑-2-基)吡啶-2,6-二甲酰胺(TPDC)的新型高效荧光探针。新型荧光探针TPDC对HEPES缓冲溶液中的Fe3+和Hg2+离子具有高度的敏感性和选择性,检测限分别为0.49微摩尔和0.0066微摩尔。用Jobs图估计了TPDC与Fe3+和Hg2+的结合化学计量,结果为1:1。这些已被质谱证实。用Benesi-Hildebrand方程确定了Fe3+和Hg2+荧光探针的稳定常数。Fe3+和Hg2+离子的结合常数分别为2.54 × 101 M−1和0.18 × 102 M−1。用XRD谱计算了化合物的结晶度,发现结晶度为66.37%。
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引用次数: 0
Vegetable oil-based ethanolamides as potential anti-oxidant additives for lubricant formulations 植物油基乙醇酰胺作为润滑油配方潜在的抗氧化添加剂
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.2322
Novel antioxidant mono- and diethanolamide, eight additives were prepared from castor oil, coconut oil, thumba oil and sal fat. These were evaluated for antioxidant efficacy taking epoxy karanja oil as base oil at 0.5-5% concentration. Antioxidant tests were performed on Rotating Pressure Vessel Oxidation Test RPVOT and Differential Scanning Calorimetry DSC. Among the prepared mono and diethanolamides, only diethanolamide-based additives exhibited potential anti-oxidant behavior. Coconut diethanolamides containing saturated medium chain fatty acids exhibited excellent stabilities, followed by diethanolamides of sal rich in saturated long chain fatty acids. The castor based diethanolamides rich in mono unsaturated hydroxy fatty acid showed slightly lower stabilities, while thumba with polyunsaturation exhibited poor oxidation stabilities.  Both the methods have shown that the fatty diethanolamides exhibited extraordinary stabilities compared to commercial antioxidant, butylated hydroxy toluene BHT at 1-5% concentration. The study indicated that the presence of saturation and medium chain fatty acids in the diethanolamide-based additives improved the oxidation stability of the base oils.
以蓖麻油、椰子油、拇指油和盐脂为原料,制备了新型抗氧化剂单乙醇酰胺和二乙醇酰胺。以0.5 ~ 5%浓度的环氧花花油为基础油,评价其抗氧化效果。采用旋转压力容器氧化试验(RPVOT)和差示扫描量热法(DSC)进行抗氧化试验。在所制备的单乙醇酰胺和二乙醇酰胺中,只有二乙醇酰胺类添加剂表现出潜在的抗氧化行为。含有饱和中链脂肪酸的椰子二乙醇酰胺稳定性较好,其次是富含饱和长链脂肪酸的盐二乙醇酰胺。富含单不饱和羟基脂肪酸的蓖麻基二乙醇酰胺的稳定性略低,而多不饱和的拇指草基二乙醇酰胺的氧化稳定性较差。两种方法都表明,在1-5%的浓度下,与商业抗氧化剂丁基羟基甲苯BHT相比,脂肪二乙醇酰胺表现出非凡的稳定性。研究表明,饱和脂肪酸和中链脂肪酸在二乙醇酰胺类添加剂中的存在提高了基础油的氧化稳定性。
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引用次数: 0
Synthesis of Crop Protection Agent Mandipropamid 作物保护剂下颌骨丙胺的合成
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.3120
A simple synthesis of a novel fungicide Mandipropamid has been achieved in 6 steps, with an overall yield 43%. Synthesis started from commercially available starting materials, 4-chloroacetophenone and vanillin. The key steps involved in the synthesis are Cannizzaro and Henry reactions, amide bond formation and O-propargylation.
通过6步合成了一种新型杀菌剂,总收率为43%。合成是从市售原料4-氯苯乙酮和香兰素开始的。合成的关键步骤是Cannizzaro和Henry反应,酰胺键形成和o -丙基化。
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引用次数: 0
Gamma degradation studies of chitosan and sodium alginate biopolymers 壳聚糖和海藻酸钠生物聚合物的γ降解研究
4区 化学 Pub Date : 2023-09-18 DOI: 10.56042/ijc.v62i9.270
Various biopolymers have been reported to play very important role in different fields including pharmaceutical sciences, water treatment as well as nanosciences. The properties of these biopolymers are widely affected by their molecular weight, structural and functional moieties on them. In order to improve the efficiency towards desired application, they are subjected to chemical and physical processes. One of them is radiation induced degradation or crosslinking. Radiation has been reported as one of the methods for modification of polysaccharides. In this study, chitosan and sodium alginate have been degraded using gamma radiation from 60Co source with dose rate of 4.295 kGy/h, with doses upto 100 kGy. The molecular weights were determined by viscosity method. Similarly, both of them were were subjected to various characterization methods such as TGA-DTA, XRD, FTIR, SEM-EDX, UV-Vis and DDA (degree of deacetylation). Radiation induced degradation was confirmed through reduction in molecular weight with respect to gamma dose. Basic advantage of radiation degradation of biopolymers include ability to promote changes in a reproducible manner, quantitatively and without introduction of chemical agents. The highlight of gamma irradiation of biopolymer is that there is no chemical waste generation.
据报道,各种生物聚合物在制药科学、水处理以及纳米科学等不同领域发挥着非常重要的作用。这些生物聚合物的性质受到其分子量、结构和功能基团的广泛影响。为了提高预期应用的效率,它们受到化学和物理过程的影响。其中之一是辐射诱导降解或交联。辐射法是多糖改性的一种方法。在本研究中,壳聚糖和海藻酸钠在60Co源4.295 kGy/h的γ射线照射下降解,剂量可达100 kGy。用粘度法测定分子量。同样,我们也对它们进行了各种表征方法,如TGA-DTA、XRD、FTIR、SEM-EDX、UV-Vis和DDA(去乙酰化程度)。辐射引起的降解通过相对于伽马剂量的分子量减少得到证实。辐射降解生物聚合物的基本优点包括能够以可重复的方式促进变化,定量和不引入化学剂。伽马辐照生物聚合物的最大优点是不会产生化学废物。
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引用次数: 0
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INDIAN JOURNAL OF CHEMISTRY
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