scholarly journals COX Inhibitory and Cytotoxic Naphthoketal-Bearing Polyketides from Sparticola junci

2021 ◽  
Vol 22 (22) ◽  
pp. 12379
Author(s):  
Katherine Yasmin M. Garcia ◽  
Mark Tristan J. Quimque ◽  
Gian Primahana ◽  
Andreas Ratzenböck ◽  
Mark Joseph B. Cano ◽  
...  
Keyword(s):  
Density Functional ◽  
Antimicrobial Activities ◽  
Mouse Fibroblast ◽  
Myelogenous Leukemia ◽  
Functional Theory ◽  
Docking Analysis ◽  
Tddft Calculations ◽  
Cox 2 ◽  
K 562 Cells ◽  
Cox 1

Axenic fermentation on solid rice of the saprobic fungus Sparticola junci afforded two new highly oxidized naphthalenoid polyketide derivatives, sparticatechol A (1) and sparticolin H (2) along with sparticolin A (3). The structures of 1 and 2 were elucidated on the basis of their NMR and HR-ESIMS spectroscopic data. Assignment of absolute configurations was performed using electronic circular dichroism (ECD) experiments and Time-Dependent Density Functional Theory (TDDFT) calculations. Compounds 1–3 were evaluated for COX inhibitory, antiproliferative, cytotoxic and antimicrobial activities. Compounds 1 and 2 exhibited strong inhibitory activities against COX-1 and COX-2. Molecular docking analysis of 1 conferred favorable binding against COX-2. Sparticolin H (2) and A (3) showed a moderate antiproliferative effect against myelogenous leukemia K-562 cells and weak cytotoxicity against HeLa and mouse fibroblast cells.

How big is big? Separation by conventional methods, X-ray and electronic structures of positional isomers of bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex

2016 ◽  
Vol 20 (01n04) ◽  
pp. 337-351 ◽  
Author(s):  
Derrick R. Anderson ◽  
Pavlo V. Solntsev ◽  
Hannah M. Rhoda ◽  
Victor N. Nemykin
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Positional Isomers ◽  
Excitation Energies ◽  
Functional Theory ◽  
X Ray ◽  
Vertical Excitation ◽  
X Ray Crystallography ◽  
Tddft Calculations ◽  
Insight Into

A presence of bulky 2,6-di-iso-propylphenoxy groups in bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex allows separation of two individual positional isomers and a mixture of the remaining two isomers using conventional chromatography. X-ray structures of “[Formula: see text]” and “[Formula: see text]” isomers were confimed by X-ray crystallography. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations of each individual positional isomer allowed insight into their electronic structures and vertical excitation energies, which were correlated with the experimental UV-vis and MCD spectra.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

Vibrational spectral, density functional theory and molecular docking analysis on 4-nitrobenzohydrazide

2021 ◽  
Vol 1223 ◽  
pp. 128948
Author(s):  
H. Marshan Robert ◽  
D Usha ◽  
M. Amalanathan ◽  
R. Racil Jeya Geetha ◽  
M. Sony Michael Mary
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Spectral Density ◽  
Density Functional ◽  
Functional Theory ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

2014 ◽  
Vol 16 (28) ◽  
pp. 14523-14530 ◽  
Author(s):  
K. Mori ◽  
T. P. M. Goumans ◽  
E. van Lenthe ◽  
F. Wang
Keyword(s):  
Density Functional ◽  
Organometallic Complexes ◽  
Orbit Coupling ◽  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Solvation Model ◽  
Functional Theory ◽  
Tddft Calculations

Experimental phosphorescent lifetimes for various organometallic complexes are well reproduced by spin–orbit coupling TDDFT calculations with a continuum solvation model.

scholarly journals Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring

2009 ◽  
Vol 2009 ◽  
pp. 1-5 ◽  
Author(s):  
Yasuhiro Shigemitsu ◽  
Kaori Komiya ◽  
Naoko Mizuyama ◽  
Masayori Hagimori ◽  
Yoshinori Tominaga
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Condensation Reaction ◽  
Time Dependent ◽  
Indole Ring ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Tddft Calculations ◽  
Temperature Time ◽  
Dependent Density

A novel series of heterocycles were obtained through the condensation reaction of 4-methylthiomaleimides with pyrroles and indoles. The newly synthesized compounds exhibit their major electronic absorption peaks ranging 435–504 nm in solution at room temperature. Time-dependent density-functional theory (TDDFT) calculations were systematically performed in order to elucidate their structure-color relationships, using a set of exchange-correlation (XC) functionals. The TDDFT computational scheme employing PCM-TDDFT/6-31+G(d,p)//DFT/6-311G(d,p) level of theory gave qualitatively satisfactory results in their predictions.

scholarly journals On the origin of nonlocal damping in plasmonic monomers and dimers

2017 ◽  
Vol 31 (24) ◽  
pp. 1740005 ◽  
Author(s):  
Christos Tserkezis ◽  
Wei Yan ◽  
Wenting Hsieh ◽  
Greg Sun ◽  
Jacob B. Khurgin ◽  
...  
Keyword(s):  
Density Functional ◽  
Electron Tunneling ◽  
Circuit Modeling ◽  
Spherical Nanoparticles ◽  
Electron Hole ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Equivalent Circuit Modeling ◽  
Dielectric Interfaces ◽  
Mechanical Studies

The origin and importance of nonlocal damping is discussed through simulations with the generalized nonlocal optical response (GNOR) theory, in conjunction with time-dependent density functional theory (TDDFT) calculations and equivalent circuit modeling, for some of the most typical plasmonic architectures: metal–dielectric interfaces, metal–dielectric–metal gaps, spherical nanoparticles and nanoparticle dimers. It is shown that diffusive damping, as introduced by the convective–diffusive GNOR theory, describes well the enhanced losses and plasmon broadening predicted by ab initio calculations in few-nm particles or few-to-sub-nm gaps. Through the evaluation of a local effective dielectric function, it is shown that absorptive losses appear dominantly close to the metal surface, in agreement with TDDFT and the mechanism of Landau damping due to generation of electron–hole pairs near the interface. Diffusive nonlocal theories provide therefore an efficient means to tackle plasmon damping when electron tunneling can be safely disregarded, without the need to resort to more accurate, but time-consuming fully quantum-mechanical studies.

scholarly journals New Substituted 5-Benzylideno-2-Adamantylthiazol[3,2-b][1,2,4]Triazol-6(5H)ones as Possible Anti-Inflammatory Agents

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 659
Author(s):  
Christophe Tratrat ◽  
Michelyne Haroun ◽  
Aliki Paparisva ◽  
Charalmpos Kamoutsis ◽  
Anthi Petrou ◽  
...  
Keyword(s):  
Inhibitory Effect ◽  
Cyclooxygenase Inhibitors ◽  
Good Prediction ◽  
Docking Analysis ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Almost All ◽  
Inflammatory Action ◽  
Cox 1

Background: Inflammation is a complex response to noxious stimuli promoted by the release of chemical mediators from the damaged cells. Metabolic products of arachidonic acid, produced by the action of cyclooxygenase and lipoxygenase, play important roles in this process. Several non-steroidal anti-inflammatory drugs act as cyclooxygenase inhibitors. However, almost all of them have undesired side effects. Methods: Prediction of the anti-inflammatory action of the compounds was performed using PASS Program. The anti-inflammatory activity was evaluated by the carrageenan paw edema test. COX and LOX inhibitory actions were tested using ovine COX-1, human recombinant COX-2 and soybean LOX-1, respectively. Docking analysis was performed using Autodock. Results: All designed derivatives had good prediction results according to PASS and were synthesized and experimentally evaluated. The compounds exhibited in vivo anti-inflammatory action with eleven being equal or better than indomethacin. Although, some of them had no or low inhibitory effect on COX-1/2 or LOX, certain compounds exhibited COX-1 inhibition much higher than naproxen and COX-2 inhibition, well explained by Docking analysis. Conclusions: A number of compounds with good anti-inflammatory action were obtained. Although, some exhibited remarkable COX inhibitory action this activity did not follow the anti-inflammatory results, indicating the implication of other mechanisms.

scholarly journals The Quercetin and Quercetin Derivatives Interaction With Cyclooxygenase-1 and Cyclooxygenase-2

2020 ◽  
Author(s):  
A.E. Manukyan ◽  
A.A. Hovhannisyan
Keyword(s):  
Biological Activities ◽  
Three Dimensional ◽  
Docking Analysis ◽  
Quercetin Derivatives ◽  
Cyclooxygenase 1 ◽  
Activity Modeling ◽  
Pubchem Database ◽  
Cox 2 ◽  
First Time ◽  
Cox 1

ABSTRACTThe cyclooxygenase (COX) enzymes are tumor markers, the inhibition of which can be used in the prevention and therapy of carcinogenesis. It was found that COX-1 and COX-2 are considered as targets for tumor inhibition. In anticancer therapy, plant compounds are considered that can inhibit their activity. Modeling of the COX-1 and COX-2 enzymes was carried out on the basis of molecular models of three-dimensional structures from the PDB database [PDB ID: 3KK6, 5f19] RCSB. For docking analysis, 3D ligand models were created using MarvinSketch based on the PubChem database [CID: 5280343, 5281654]. In silico experiments, for the first time, revealed the possible interaction and inhibition of COX-1 and COX-2 by quercetin and quercetin derivatives. Aspirin and Celecoxib [CID: 2244, 2662] were taken to compare the results. Possible biological activities and possible side effects of the ligands have been identified. It is noteworthy that Celecoxib is not active on the studied cell lines, while quercetin and quercetin derivatives are more active than Aspirin.

Molecular Modeling, Density Functional Theory, ADME Prediction and Antimicrobial Activity Studies of 2-(substituted)oxazolo[4,5-b]pyridine Derivatives

2021 ◽  
Author(s):  
Ismail Celik ◽  
Meryem Erol ◽  
Gulcan Kuyucuklu
Keyword(s):  
Density Functional Theory ◽  
Antimicrobial Activity ◽  
Molecular Modeling ◽  
Density Functional ◽  
Antimicrobial Activities ◽  
Drug Resistant ◽  
Pyridine Derivatives ◽  
Functional Theory ◽  
Adme Prediction ◽  
Microdilution Method

In this study, the antimicrobial activities of previously synthesized 2-(substituted)oxazolo[4,5-b]pyridine derivatives on six bacteria, their twelve drug-resistant isolates, one fungus and two drug-resistant isolates were investigated by microdilution method. P6...

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