scholarly journals Isolation of Polysaccharides from Trichoderma harzianum with Antioxidant, Anticancer, and Enzyme Inhibition Properties

Antioxidants ◽  
2021 ◽  
Vol 10 (9) ◽  
pp. 1372
Author(s):  
Kandasamy Saravanakumar ◽  
SeonJu Park ◽  
Anbazhagan Sathiyaseelan ◽  
Arokia Vijaya Anand Mariadoss ◽  
Soyoung Park ◽  
...  
Keyword(s):  
Trichoderma Harzianum ◽  
Hplc Analysis ◽  
Chemical Shifts ◽  
Inhibition Activity ◽  
Microporous Structure ◽  
1H And 13C Nmr ◽  
Cell Staining ◽  
Bioactive Properties ◽  
Ft Ir ◽  
High Cytotoxicity

In this work, a total of six polysaccharides were isolated from culture filtrate (EPS1, EPS2) and mycelia (IPS1–IPS4) of Trichoderma harzianum. The HPLC analysis results showed that EPS1, EPS2, IPS1, and IPS2 were composed of mannose, ribose, glucose, galactose, and arabinose. The FT-IR, 1H, and 13C NMR chemical shifts confirmed that the signals in EPS1 mainly consist of (1→4)-linked α-d-glucopyranose. EPS1 and IPS1 showed a smooth and clean surface, while EPS2, IPS2, and IPS3 exhibited a microporous structure. Among polysaccharides, EPS1 displayed higher ABTS+ (47.09 ± 2.25% and DPPH (26.44 ± 0.12%) scavenging activities, as well as higher α-amylase (69.30 ± 1.28%) and α-glucosidase (68.22 ± 0.64 %) inhibition activity than the other polysaccharides. EPS1 exhibited high cytotoxicity to MDA-MB293 cells, with an IC50 of 0.437 mg/mL, and this was also confirmed by cell staining and FACS assays. These results report the physicochemical and bioactive properties of polysaccharides from T. harzianum.

Some Considerations Regarding the 1H and 13C Spectra of 4-(1-azulenyl)-2,6-bis(2-heteroaryl-vinyl)- pyrylium and Pyridinium and their Corresponding Pyridines

2018 ◽  
Vol 69 (1) ◽  
pp. 64-69
Author(s):  
Liviu Birzan ◽  
Mihaela Cristea ◽  
Constantin C. Draghici ◽  
Alexandru C. Razus
Keyword(s):  
Double Bond ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Pyridinium Salts ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Pyrylium Salts

The 1H and 13C NMR spectra of several 2,6-diheteroarylvinyl heterocycles containing 4-azulenyl moiety were recorded and their proton and carbon chemical shifts were compared with those of the compounds without double bond between the heterocycles. The influence of the nature of central and side heterocycles, molecule polarization and anisotropic effects were revealed. The highest chemical shifts were recorded for the pyrylium salts and the lowest at pyridines, but in the case of the pyridinium salts, the protons chemical shifts at the central heterocycle are more shielded due to a peculiar anisotropy of the attached vinyl groups.

scholarly journals Synthesis and Structural Characterization of (E)-4-[(2-Hydroxy-3-methoxybenzylidene)amino]butanoic Acid and Its Novel Cu(II) Complex

Molbank ◽  
10.3390/m1179 ◽  
2021 ◽  
Vol 2021 (1) ◽  
pp. M1179
Author(s):  
Eleftherios Halevas ◽  
Antonios Hatzidimitriou ◽  
Barbara Mavroidi ◽  
Marina Sagnou ◽  
Maria Pelecanou ◽  
...  
Keyword(s):  
Schiff Base ◽  
Gamma Aminobutyric Acid ◽  
X Ray Diffraction ◽  
Reaction Conditions ◽  
Polymeric Compound ◽  
Bridging Ligands ◽  
1H And 13C Nmr ◽  
One Dimensional ◽  
Ft Ir

A novel Cu(II) complex based on the Schiff base obtained by the condensation of ortho-vanillin with gamma-aminobutyric acid was synthesized. The compounds are physico-chemically characterized by elemental analysis, HR-ESI-MS, FT-IR, and UV-Vis. The complex and the Schiff base ligand are further structurally identified by single crystal X-ray diffraction and 1H and 13C-NMR, respectively. The results suggest that the Schiff base are synthesized in excellent yield under mild reaction conditions in the presence of glacial acetic acid and the crystal structure of its Cu(II) complex reflects an one-dimensional polymeric compound. The molecular structure of the complex consists of a Cu(II) ion bound to two singly deprotonated Schiff base bridging ligands that form a CuN2O4 chelation environment, and a coordination sphere with a disordered octahedral geometry.

Synthesis,Characterization and Evaluation of Biological Activity of Sulfonylhydrazide-Schiff Base" (E)- N’-(2,5-dimethoxybenzalidene) naphthalene-2-sulfonohydrazide"

2020 ◽  
Vol 8 (1) ◽  
pp. 01-11
Author(s):  
Sameer Amereih ◽  
Abd Daraghmeh ◽  
Ismail Warad ◽  
Mohammed Al-Nuri
Keyword(s):  
Schiff Base ◽  
Inhibitory Concentration ◽  
Condensation Reaction ◽  
Gram Negative Bacteria ◽  
Biological Applications ◽  
Bacteriostatic Effect ◽  
1H And 13C Nmr ◽  
13C Nmr Analysis ◽  
Ft Ir

Condensation reaction of naphthalene -2-Sulfonylhydrazide, as starting material with 2,5-dimethoxy benzaldehyde was used to produce (E)-N’-(2,5-dimethoxybenzalidene)naphthalene-2-sulfonohydrazide. The Schiff base product was isolated, purified and then spectrally characterized via UV-Vis, GC/MS, FT-IR, 1H and 13C NMR analysis, where strong evidences confirmed the formation of the desired product. Antimicrobial activity of Schiff base product was evaluated in vitro against several types of bacteria such as: Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, Klebsiella pneumoniae and MRSA by Minimum Inhibitory Concentration (MIC) test using tetracycline (TE) as a standard antibiotic. The tests showed a promising bacteriostatic effect of this compound against gram negative bacteria such as P. aeruginosa and K. pneumoniae, such character is valuable for biological applications.

Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach

2018 ◽  
Vol 20 (20) ◽  
pp. 14003-14012 ◽  
Author(s):  
Q. Nhu N. Nguyen ◽  
Joshua Schwochert ◽  
Dean J. Tantillo ◽  
R. Scott Lokey
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Cyclic Peptide ◽  
Chemical Shifts ◽  
Low Energy ◽  
Functional Prediction ◽  
1H And 13C Nmr ◽  
New Approach ◽  
Solution Structures ◽  
Peptide Conformations

Conformational analysis from NMR and density-functional prediction of low-energy ensembles (CANDLE), a new approach for determining solution structures.

scholarly journals Computational and Spectral Discussion of Some Substituted Chalcone Derivatives

2021 ◽  
Vol 12 (6) ◽  
pp. 7159-7176
Keyword(s):  
Geometry Optimization ◽  
Spectroscopic Characterization ◽  
Diffusion Method ◽  
Geometrical Parameters ◽  
1H And 13C Nmr ◽  
Chalcone Derivatives ◽  
Ft Ir ◽  
Experimental Values ◽  
Antibacterial And Antifungal ◽  
Homo Lumo

The substituted chalcone derivatives 1–7 have been synthesized, and spectroscopic characterization were done as done using the experimental FT-IR, UV-Vis, GC-MS, 1D NMR spectroscopy. The favored conformation of substituted chalcone 3 was predicted theoretically by geometry optimization structure selected geometrical parameters and molecular properties such as NBO, AIM, HOMO-LUMO, MEP surface, and atomic charges were derived from optimized structures. The 1H and 13C NMR spectral data had been additionally computed using the Gaussian-09 package and compared with the experimental values. The antibacterial and antifungal activity was derived by the disc diffusion method.

scholarly journals Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019 ◽  
Vol 10 (2) ◽  
pp. 95-101
Author(s):  
Sebile Işık Büyükekşi ◽  
Namık Özdemir ◽  
Abdurrahman Şengül
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
13C Nmr ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Basis Set ◽  
Functional Theory ◽  
1H And 13C Nmr

A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

scholarly journals Transition Metal Complexes with Tridentate Ligand: Preparation, Spectroscopic Characterization, Thermal Analysis and Structural Studies

2016 ◽  
Vol 13 (4) ◽  
pp. 770-781 ◽  
Author(s):  
Baghdad Science Journal
Keyword(s):  
Gas Phase ◽  
Transition Metal Complexes ◽  
Spectroscopic Characterization ◽  
Heat Of Formation ◽  
Electronic Energy ◽  
Molar Conductance ◽  
Tridentate Ligand ◽  
Structural Studies ◽  
1H And 13C Nmr ◽  
Ft Ir

New series of metal ions complexes have been prepared from the new ligand 1,5- Dimethyl-4- (5-oxohexan-2- ylideneamino) -2-phenyl- 1H-pyrazol-3 (2H)-one derived from 2,5-hexandione and 4-aminophenazone. Then, its V(IV), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) complexes prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, TGA curve, magnetic moment, elemental microanalyses (C.H.N.O.), chloride containing, Atomic absorption and molar conductance. Hyper Chem-8 program has been used to predict structural geometries of compounds in gas phase, the heat of formation, (binding, total and electronic energy) and dipole moment at 298 K.

Preparation, 1H and 13C NMR, and ab initio/IGLO study of mono-O-protonated deltic acid and theoretical investigation of di-, tri-, and tetra-O-protonated deltic acids

1999 ◽  
Vol 77 (5-6) ◽  
pp. 525-529 ◽  
Author(s):  
GK Surya Prakash ◽  
Golam Rasul ◽  
George A Olah ◽  
Ronghua Liu ◽  
Thomas T Tidwell
Keyword(s):  
Nmr Spectroscopy ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
Molar Solution ◽  
Protonated Species ◽  
C Nmr

The hitherto elusive mono-O-protonated deltic acid C3O3H3+ was prepared by protolysis of di-tert-butoxy deltate in FSO3H-SO2ClF and in FSO3H:SbF5 (Magic Acid; 1:1 molar solution) in SO2ClF as solvent at -78°C and was characterized by 1H and 13C NMR spectroscopy. The structure and NMR chemical shifts were also calculated by the ab initio/IGLO method. No NMR evidence was found for persistent di-O-protonated deltic acid under these conditions, although a limited equilibrium with the mono-O-protonated species can be involved. Di-, tri-, and tetra-O-protonated deltic acids were also studied by ab initio/IGLO method.Key words: protonated deltic acid, aromaticity, superacids, NMR spectroscopy, ab initio and IGLO calculations.

Synthesis and DFT Studies of Pyrimidin-1(2H)-ylaminofumarate Derivatives

2020 ◽  
Vol 42 (5) ◽  
pp. 746-746
Author(s):  
Murat Saracoglu Murat Saracoglu ◽  
Zulbiye Kokbudak Zulbiye Kokbudak ◽  
M Izzettin Yilmazer and Fatma Kandemirli M Izzettin Yilmazer and Fatma Kandemirli
Keyword(s):  
Quantum Chemical ◽  
Energy Gap ◽  
Basis Set ◽  
Chemical Hardness ◽  
Pyrimidine Derivatives ◽  
1H And 13C Nmr ◽  
Solvent Phase ◽  
B3lyp Method ◽  
Ft Ir ◽  
New Compounds

Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental analysis, FT-IR, 1H and 13C-NMR spectra. In addition to, quantum chemical calculations were made to find molecular properties of the pyrimidin-1(2H)-ylaminofumarate derivatives (4-6) by using DFT/B3LYP method with 6-311++G(2d,2p) basis set. Quantum chemical features such as EHOMO, ELUMO, energy gap, ionization potential, chemical hardness, chemical softness, electronegativity etc. values for gas and solvent phase of neutral molecules were calculated and discussed.

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