Cargando…

Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies

The exo⇔endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp(2)–sp(2) single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parame...

Descripción completa

Detalles Bibliográficos
Autores principales:	Al-Zaqri, Nabil, Suleiman, Mohammed, Al-Ali, Anas, Alkanad, Khaled, Kumara, Karthik, Lokanath, Neartur K., Zarrouk, Abdelkader, Alsalme, Ali, Alharthi, Fahad A., Al-Taleb, Afnan, Alsyahi, Amjad, Warad, Ismail
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7767059/ https://www.ncbi.nlm.nih.gov/pubmed/33339423 http://dx.doi.org/10.3390/molecules25245970

Ejemplares similares

Synthesis and amide [Image: see text] imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models
por: Al-Zaqri, Nabil, et al.
Publicado: (2020)

Synthesis of Novel Tetra(µ(3)-Methoxo) Bridged with [Cu(II)-O-Cd(II)] Double-Open-Cubane Cluster: XRD/HSA-Interactions, Spectral and Oxidizing Properties
por: Titi, Abderrahim, et al.
Publicado: (2020)

Synthesis and physicochemical, DFT, thermal and DNA-binding analysis of a new pentadentate N(3)S(2) Schiff base ligand and its [CuN(3)S(2)](2+) complexes
por: Warad, Ismail, et al.
Publicado: (2020)

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
por: Jothi, B., et al.
Publicado: (2023)

Synthesis and Spectral Identification of Three Schiff Bases with a 2-(Piperazin-1-yl)-N-(thiophen-2-yl methylene)ethanamine Moiety Acting as Novel Pancreatic Lipase Inhibitors: Thermal, DFT, Antioxidant, Antibacterial, and Molecular Docking Investigations
por: Warad, Ismail, et al.
Publicado: (2020)

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI(−) ion
por: Gassoumi, B., et al.
Publicado: (2019)

Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
por: Lebel, Marine, et al.
Publicado: (2022)

Mono-Alkylated Ligands Based on Pyrazole and Triazole Derivatives Tested Against Fusarium oxysporum f. sp. albedinis: Synthesis, Characterization, DFT, and Phytase Binding Site Identification Using Blind Docking/Virtual Screening for Potent Fophy Inhibitors
por: Kaddouri, Yassine, et al.
Publicado: (2020)

DFT/TD-DFT study of electronic and phosphorescent properties in cycloplatinated complexes: implications for OLEDs
por: Moradpour, Batool, et al.
Publicado: (2022)

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
por: Bourass, Mohamed, et al.
Publicado: (2016)

A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity
por: Yu, Xiangrui, et al.
Publicado: (2022)

Exploration of DFT and TD-DFT computation to investigate the interaction between paracetamol and lithium or its compounds
por: Singh, Madhur Babu, et al.
Publicado: (2023)

Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
por: Taia, Abdelmaoujoud, et al.
Publicado: (2020)

Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study
por: Ammar, H.Y., et al.
Publicado: (2019)

DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
por: Muniz-Miranda, Francesco, et al.
Publicado: (2022)

Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO) properties of chromene derivatives
por: Arif, Nadia, et al.
Publicado: (2022)

Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides
por: Mphahlele, Malose Jack, et al.
Publicado: (2017)

Ultrasonic Clusterization Process to Prepare [(NNCO)(6)Co(4)Cl(2)] as a Novel Double-Open-Co(4)O(6) Cubane Cluster: SXRD Interactions, DFT, Physicochemical, Thermal Behaviors, and Biomimicking of Catecholase Activity
por: Titi, Abderrahim, et al.
Publicado: (2022)

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum
por: Tenorio, Bruno Nunes Cabral, et al.
Publicado: (2022)

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers
por: Alkan, Fahri, et al.
Publicado: (2018)

Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
por: El Assyry, A., et al.
Publicado: (2020)

Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis
por: Bella, Giovanni, et al.
Publicado: (2021)

Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study
por: Vuai, Said A.H., et al.
Publicado: (2021)

Synthesis of some new distyrylbenzene derivatives using immobilized Pd on an NHC-functionalized MIL-101(Cr) catalyst: photophysical property evaluation, DFT and TD-DFT calculations
por: Niknam, Esmaeil, et al.
Publicado: (2021)

Synthesis of Diaminopyrimidine Sulfonate Derivatives and Exploration of Their Structural and Quantum Chemical Insights via SC-XRD and the DFT Approach
por: Ali, Akbar, et al.
Publicado: (2021)

Competing HB acceptors: an extensive NMR investigations corroborated by single crystal XRD and DFT calculations
por: Tiwari, Surbhi, et al.
Publicado: (2021)

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
por: Jajko, Gabriela, et al.
Publicado: (2021)

A TD-DFT Study on the Photo-Physicochemical Properties of Chrysophanol from Rheum
por: Zhao, Xue, et al.
Publicado: (2009)

TD-DFT insight into photodissociation of the Co-C bond in coenzyme B(12)
por: Liu, Hui, et al.
Publicado: (2014)

Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
por: Jacquemin, Denis
Publicado: (2016)

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies
por: El-Shishtawy, Reda M., et al.
Publicado: (2016)

Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins
por: Al-Zaqri, Nabil, et al.
Publicado: (2020)

Vibrational spectral analysis, XRD-structure, computation, exo⇔endo isomerization and non-linear optical crystal of 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H,5H)-dione
por: Altowyan, Mezna Saleh, et al.
Publicado: (2019)

Combined experimental and TD-DFT/DMOl(3) investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative
por: Abozeed, Amina A., et al.
Publicado: (2022)

Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations
por: Landström, Anton, et al.
Publicado: (2020)

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations
por: Azaid, Ahmed, et al.
Publicado: (2022)

2,3-Dimethoxybenzaldehyde azine
por: Ali, Qamar, et al.
Publicado: (2011)

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene—Dimethylaniline
por: Bissesar, Shivan, et al.
Publicado: (2022)

A TD-DFT-Based Study on the Attack of the OH· Radical on a Guanine Nucleotide
por: Santiago, João, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_6cckinsv418u0rbko5nhfpt2u9