scholarly journals Metal incorporated aminothiazole-derived compounds: synthesis, density function theory analysis, in vitro antibacterial and antioxidant evaluation

2021 ◽  
Vol 8 (9) ◽  
Author(s):  
Sajjad Hussain Sumrra ◽  
Zunaira Arshad ◽  
Wardha Zafar ◽  
Khalid Mahmood ◽  
Muhammad Ashfaq ◽  
...  
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Computational Study ◽  
Radical Scavenging ◽  
Density Function Theory ◽  
Frontier Molecular Orbital ◽  
Molar Ratio ◽  
Standard Drug ◽  
Computational Calculations

The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, 1 H-NMR and 13 C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies. Global reactivity parameters estimated from FMO energy gaps signified the bioactive nature of ligands. The synthesized ligands were used for chelation with 3 d -transition metals [VO(IV), Cr(III), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] in 1 : 2 (metal : ligand) molar ratio. The spectral and magnetic results confirmed the formation of octahedral geometry around all the divalent and trivalent metal centres, whereas the tetravalent vanadyl centres were confirmed to have square-pyramidal geometry. All the as-synthesized compounds were investigated for in vitro antibacterial potential against two Gram-negative ( Salmonella typhimurium and Escherichia coli ) and two Gram-positive ( Bacillus subtilis and Staphylococcus aureus ) bacteria. Antibacterial assay results displayed pronounced activity, and their activity is comparable to that of a standard drug (streptomycin). The antioxidant potential of these compounds was assessed by employing diphenyl picryl hydrazide radical scavenging activity. The results displayed that all the metal chelates have exhibited more bioactivity in contrast with free ligands. The chelation was the main reason for their enhanced bioactivity. These results indicated that the thiazole metal-based compounds could be exploited as antioxidant and antimicrobial candidates.

scholarly journals Solvent-free mechanochemical synthesis of Zn(II), Cd(II), and Cu(II) complexes with 1-(4-methoxyphenyl)-4-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-1H-pyrrole-3-carbonitrile

2018 ◽  
Vol 7 (6) ◽  
pp. 515-523 ◽  
Author(s):  
Rania Zaky ◽  
Ahmed Fekri
Keyword(s):  
Biological Activity ◽  
Dna Binding ◽  
Density Function ◽  
Ball Milling ◽  
Mechanochemical Synthesis ◽  
Function Theory ◽  
Computational Study ◽  
Density Function Theory ◽  
Spectroscopic Techniques ◽  
Theory Method

AbstractZn(II), Cd(II), and Cu(II) complexes with 1-(4-methoxyphenyl)-4-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-1H-pyrrole-3-carbonitrile (HP) were produced by using ball milling as a mechanochemical technique. The mode of chelation for the isolated complexes was illustrated by several spectroscopic techniques. Also, a computational study was estimated to prove the geometry of the isolated complexes by applying a density function theory method. In addition, its biological activity (antimicrobial and DNA binding) was evaluated.

Bacterial endosymbiont inhabiting Leucaena leucocephala leaves and their antioxidant and antidiabetic potential

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Sridevi Chigurupati ◽  
Shantini Vijayabalan ◽  
Kesavanarayanan Krishnan Selvarajan ◽  
Ahmad Alhowail ◽  
Fatema Kauser
Keyword(s):  
Free Radical ◽  
Crude Extract ◽  
Leucaena Leucocephala ◽  
Endophytic Bacteria ◽  
Radical Scavenging ◽  
16S Rrna Gene Sequencing ◽  
Free Radical Scavenging ◽  
Rrna Gene ◽  
Standard Drug

AbstractObjectivesResearch on endosymbionts is emerging globally and is considered as a potential source of bioactive phytochemicals. The present study examines the antioxidant and antidiabetic of the endophytic crude extract isolated from Leucaena leucocephala leaves.MethodsEndophytic bacteria were isolated from the leaves of L. leucocephala and 16S rRNA gene sequencing was used to establish their identity. The in vitro antioxidant effect of endophytic crude extract (LL) was evaluated using 2-diphenyl-1-picrylhydrazyl (DPPH) and 2, 2′-azino-bis-3-ethylbenzthiazoline-6-sulphonic acid (ABTS) free radical scavenging methods. The in vitro antidiabetic properties of LL were evaluated using α-amylase and α-glucosidase enzyme inhibition assay.ResultsThe isolated endophytic bacteria were identified as Cronobacter sakazakii. LL displayed potent free radical scavenging effect against ABTS and DPPH radicals with an inhibitory concentration 50% (IC50) value of 17.49 ± 0.06 and 11.3 ± 0.1 μg/mL respectively. LL exhibited α-amylase and α-glucosidase inhibition with an IC50 value of 23.3 ± 0.08 and 23.4 ± 0.1 μg/mL respectively compared to the standard drug (acarbose). Both glucose loaded normoglycemic rats and STZ induced diabetic rats treated with LL (200 mg/kg) exhibited a considerable reduction in blood glucose levels p<0.01 after 8 h of treatment when compared to normal and diabetic control rats respectively.ConclusionsThus, the study shows that LL has a wellspring of natural source of antioxidants, and antidiabetic agents and phytoconstituents present in endophytes could be the rich source for bioactive compounds.

scholarly journals IN VITRO ANTI-INFLAMMATORY AND ANTIOXIDANT ACTIVITIES OF HINGULESWARA RASABASED HERBOMINERAL FORMULATIONS

2018 ◽  
Vol 11 (14) ◽  
pp. 24
Author(s):  
Abhishek Chatterjee ◽  
Dileep Singh Baghel ◽  
Bimlesh Kumar ◽  
Saurabh Singh ◽  
Narendra Kumar Pandey ◽  
...  
Keyword(s):  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Standard Drug ◽  
Three Samples ◽  
Anti Inflammatory ◽  
Dose Dependent ◽  
Antioxidant Effects ◽  
Made In ◽  
In Vitro Antioxidant Activity

Objective: The aims of the present investigation were to develop the herbal and/or herbomineral formulations of Hinguleswara rasa and to compare their anti-inflammatory and antioxidant activities, in vitro, with that of standard drug samples.Methods: This study was an interventional investigation in three samples: In the first sample, Hinguleswara rasa (HR1) was prepared as per methodology described in Rasatarangini using Shuddha Hingula (10 g), Shuddha Vatsanabha (10 g), and Pippali (10 g). In the second and third sample, respectively, Hinguleswara rasa was prepared by replacing Shuddha Hingula with Kajjali where Kajjali made from Hingulotha parada and Sodhita parada constitutes two varieties of Hinguleswara rasa, i.e. HR2 and HR3. In vitro antioxidant activity was studied using 2,2-diphenyl-1-picrylhydrazyl, and the absorbance was recorded at 517 nm. For evaluating the in vitro anti-inflammatory studies, the inhibition of albumin denaturation technique was performed.Results: The results showed that the formulation of Hinguleswara rasa has shown dose-dependent activity which was observed in 100 μg concentration. HR1, HR2, and HR3 showed 36.11, 17.22, and 16.11% radical scavenging activity.Conclusion: It could be concluded that the changes made in the formulations did not affect the in vitro anti-inflammatory and antioxidant effects of the herbomineral formulations.

scholarly journals Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Madhumita Hazra ◽  
Tanushree Dolai ◽  
Akhil Pandey ◽  
Subrata Kumar Dey ◽  
Animesh Patra
Keyword(s):  
Density Function ◽  
Antimicrobial Agents ◽  
Function Theory ◽  
Free Ligand ◽  
Fluorescence Emission ◽  
Building Blocks ◽  
Density Function Theory ◽  
Calf Thymus Dna ◽  
Spectroscopic Techniques ◽  
Calf Thymus

The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2)HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. The interactions of copper(II) complexes towards calf thymus DNA were examined with the help of absorption, viscosity, and fluorescence spectroscopic techniques at pH 7.40. All spectroscopy's result indicates that complexes show good binding activity to calf thymus DNA through groove binding. The optical absorption and fluorescence emission properties of microwires were characterized by fluorescence microscope. From a spectroscopic viewpoint, all compounds strongly emit green light in the solid state. The microscopy investigation suggested that microwires exhibited optical waveguide behaviour which are applicable as fluorescent nanomaterials and can be used as building blocks for miniaturized photonic devices. Antibacterial study reveals that complexes are better antimicrobial agents than free Schiff base due to bacterial cell penetration by chelation. Moreover, the antioxidant study of the ligand and complexes is evaluated by using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assays, which demonstrate that the complexes are of higher antioxidant activity than free ligand.

Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

2011 ◽  
Vol 221 ◽  
pp. 180-183 ◽  
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Bisphenol A ◽  
Density Function ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Ring Opening Reaction ◽  
Calculation Results ◽  
Opening Process

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

exo- and endo-Complexes of Fe(0) with Carbon Allotropic Modifications on the Example of Fullerene С60: a Density Function Theory Study

2021 ◽  
Vol 91 (5) ◽  
pp. 828-834
Author(s):  
K. V. Zaitsev ◽  
A. Yu. Oprunenko ◽  
I. P. Gloriozov ◽  
M. S. Nechaev ◽  
Yu. F. Oprunenko ◽  
...  
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Allotropic Modifications

Synthesis and Evaluation of bis-Schiff Bases of Carbohydrazide as Antioxidant and Cytotoxic Agents

2021 ◽  
Vol 18 ◽  
Author(s):  
Sarosh Iqbal ◽  
Shumaila Kiran ◽  
Shahida Perveen ◽  
Rizwana Malik ◽  
Muhammad Taha ◽  
...  
Keyword(s):  
Schiff Bases ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Cytotoxic Agents ◽  
Scavenging Activity ◽  
Standard Drug ◽  
Age Related ◽  
Dpph Radical Scavenging ◽  
Better Than

Background & Introduction : Antioxidants are known to prevent oxidative stress-induced damage to the biomolecules and thus, delay the onset of cancers and many age-related diseases. Therefore, the development of novel and potent antioxidants is justified. Method: During this study, we synthesized symmetrical bis-Schiff bases of carbohydrazide 1-27, and evaluated their in vitro antioxidative activity and cytotoxic activity. Results: Among synthesized compounds, six compounds 20 (IC50 = 12.89 ± 0.02 µM), 16 (IC50 = 14.32 ± 0.43 µM), 17 (IC50 = 18.52 ± 0.83 µM), 19 (IC50 = 22.84 ± 0.62 µM), 24 (IC50 = 35.1 ± 0.82 µM) and 15 (IC50 = 40.03 ± 1.06 µM) showed an excellent 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity, better than the standard butylatedhydroxyanisole (BHA) (IC50 = 44.6 ± 0.6 µM). Likewise, two compounds 16 (IC50 = 4.3 ± 1.3 µM) and 20 (IC50 = 6.6 ± 1.6 µM) showed oxidative burst scavenging activity better than the standard drug ibuprofen (IC50 = 11.2 ± 1.9 µM). Some synthesized compounds showed good to moderate toxicity against prostate cancer (PC-3) cell lines. Conclusion: This study has identified potent antioxidants and good cytotoxic agents with the potential to further investigate.

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