scholarly journals Curdepsidones B–G, Six Depsidones with Anti-Inflammatory Activities from the Marine-Derived Fungus Curvularia sp. IFB-Z10

Marine Drugs ◽  
2019 ◽  
Vol 17 (5) ◽  
pp. 266 ◽  
Author(s):  
Yi Ding ◽  
Faliang An ◽  
Xiaojing Zhu ◽  
Haiyuan Yu ◽  
Liling Hao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Nmr ◽  
Functional Theory ◽  
Planar Structures ◽  
Inflammatory Mechanism ◽  
Ic50 Value ◽  
Anti Inflammatory ◽  
Dose Dependent ◽  
Dependent Mechanism

Six new depsidones, curdepsidones B–G (1–6), were obtained from the marine-derived fungus Curvularia sp. IFB-Z10. Their planar structures were determined by comprehensive analysis of HRESIMS and 1D/2D-NMR data. The absolute configuration of curdepsidones B–C (1–2) were established by synergistic use of DFT/NMR (density functional theory/nuclear magnetic resonance) and TDDFT/ECD (time-dependent density functional theory/electronic circular dichroism) calculations. Partial isolated compounds were tested for their anti-inflammatory activities in Propionibacterium acnes-induced THP-1 cells. Curdepsidone C (2) displayed significant anti-inflammatory properties with an IC50 value of 7.47 ± 0.35 μM, and reduced the P. acnes-induced phosphorylation levels of JNK and ERK in a dose-dependent mechanism. The possible anti-inflammatory mechanism of 2 was also investigated by molecular docking.

scholarly journals Skin Sensitization Calculation, Topical anti-inflammatory effect and DFT Study of New Indole-Hydrazone

2019 ◽  
Vol 9 (6) ◽  
pp. 43-46
Author(s):  
Kamel Mokhnache ◽  
Ahlem Karbab ◽  
EL-Khamsa Soltani ◽  
Soraya Madoui ◽  
Hanane Khither ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Experimental Studies ◽  
Skin Sensitization ◽  
Mice Model ◽  
Functional Theory ◽  
Anti Inflammatory ◽  
Inflammatory Effect

A new indol-hydrazone (IH); N'-[(E)-(5-bromo-1H- indol-3-yl) methylidene] pyridine-4-carbohydrazide was selected for theoretical and experimental studies. Molecular structure proprieties were investigated using density functional theory (DFT) via B3LYP/6-31G (d,p), skin sensitization prediction was carried out using Pred Skin software program. The obtained results demonstrate the reactivity of IH with Energy gap (Δ) of 0.0579 a.u, low sensitizer effect towards human skin with probability of 60 %, and an excellent topical anti-inflammatory effect against xylen-induced ear odema in mice model with inhibition percentages of 81.48%. Keyword: Hydrazone, skin sensitization, Topical, Anti-inflammatory.

scholarly journals Cytotoxic Furanoditerpenes from the Sponge Spongia tubulifera Collected in the Mexican Caribbean

Marine Drugs ◽  
2019 ◽  
Vol 17 (7) ◽  
pp. 416 ◽  
Author(s):  
Dawrin Pech-Puch ◽  
Jaime Rodríguez ◽  
Bastien Cautain ◽  
Carlos Alfredo Sandoval-Castro ◽  
Carlos Jiménez
Keyword(s):  
Density Functional ◽  
2D Nmr ◽  
Functional Theory ◽  
Planar Structures ◽  
Mexican Caribbean ◽  
Tumour Cell Lines ◽  
New Compounds ◽  
Ir Spectroscopic ◽  
Human Tumour Cell Lines ◽  
Spongian Diterpene

Two new spongian furanoditerpenes, 3β-hydroxyspongia-13(16),14-dien-2-one (1) and 19-dehydroxy-spongian diterpene 17 (2), along with five known terpenes, the spongian furanoditerpenes 9-nor-3-hydroxyspongia-3,13(16),14-trien-2-one (3), 3β,19 dihydroxyspongia-13(16),14-dien-2-one (epispongiadiol) (4) and spongian diterpene 17 (5), the furanoditerpene ambliol C (6), and the sesterterpene scalarin (7), were isolated from the methanolic extract of the sponge Spongia tubulifera, collected in the Mexican Caribbean. The planar structures of the new compounds were elucidated by 1D/2D NMR and IR spectroscopic analysis, high resolution electrospray mass spectrometry (HRESIMS), and comparison of their spectral data with those reported in the literature. Absolute configurations were determined by comparison of the experimental electronic circular dichroism (ECD) spectrum with those calculated by time-dependent density functional theory (TDDFT). Compounds 1, 4, and 6 displayed weak cytotoxic activity against different human tumour cell lines.

Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures

Nanoscale ◽  
2017 ◽  
Vol 9 (37) ◽  
pp. 13905-13909 ◽  
Author(s):  
Linwei Sai ◽  
Xue Wu ◽  
Nan Gao ◽  
Jijun Zhao ◽  
R. Bruce King
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Global Search ◽  
Core Shell ◽  
Functional Theory ◽  
Boron Clusters ◽  
The Core ◽  
Planar Structures

Using a genetic algorithm combined with density functional theory calculations, we perform a global search for the lowest-energy structures of Bnclusters withn= 46, 48, 50.

scholarly journals 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid

Molbank ◽  
10.3390/m1082 ◽  
2019 ◽  
Vol 2019 (4) ◽  
pp. M1082
Author(s):  
Lee ◽  
Azizan ◽  
Lo ◽  
Tan ◽  
Tiekink
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
2D Nmr ◽  
Dft Methods ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Orthogonal Relationship

The title compound, (iPr)2NC(=S)SCH2C(=O)OH (1), was synthesized by conventional methods and its X-ray crystal structure was determined by X-ray crystallography. The compound was further characterized by analytical, IR, UV, 1D NMR (1H and 13C{1H}), and 2D NMR (DEPT-135) spectroscopy, and density functional theory (DFT) methods. X-ray crystallography on 1 confirms the formulation and reveals a nearly orthogonal relationship between the planar NCS2 and C2O2 residues. In the crystal, hydroxyl-O–H⋯O(carbonyl) hydrogen bonds lead dimers via an eight-membered {⋯OCOH}2 ring.

COMBINED EXPERIMENTAL AND COMPUTATIONAL STUDY OF THE RADICAL SCAVENGING ACTIVITY OF LUTEOLIN

2013 ◽  
Vol 12 (05) ◽  
pp. 1350021 ◽  
Author(s):  
ABDULLAH G. AL-SEHEMI ◽  
AHMAD IRFAN ◽  
SALHA MANA ALJUBIRI ◽  
KAMEL HUSSEIN SHAKER
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Computational Study ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
2D Nmr ◽  
Hydrogen Atom Transfer ◽  
Functional Theory ◽  
Polarized Continuum Model

The luteolin has been extracted from Euphorbia schimperiana then 1H NMR, 13C NMR and 2D NMR spectra were measured. The ground-state geometries have been computed by using density functional theory (DFT) at B3LYP/6-31G* and M06/6-31++G** level of theories. The time dependent density functional theory (TD-DFT) has been applied to compute the absorption spectra with and without solvent. The absorption spectra have been computed in methanol to check the effect of solvent using the polarized continuum model (PCM). On the basis of bond dissociation enthalpy (BDE) and the adiabatic ionization potential (IP), we have explained the antioxidant activity of luteolin and its rotamer/positional isomer. Two mechanisms have been explained for the radical scavenging processes, i.e. hydrogen atom transfer and one-electron transfer.

Density Functional Theory Studies on Non-Steroidal Anti-Inflammatory Drugs Acetic Acid Derivatives of Cyclooxygenase Inhibitor

2014 ◽  
Vol 8 (5) ◽  
pp. 328-334 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Chitta Ranjan Deb ◽  
Sharif Uddin Ahmed ◽  
Yenisetti Sarat Chandra ◽  
Bolin Kumar Konwar
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
Cyclooxygenase Inhibitor ◽  
Functional Theory ◽  
Inflammatory Drugs ◽  
Anti Inflammatory ◽  
Derivatives Of
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