Cargando…

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

The inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), and quinoxaline (QNOX) complexes with H(2)O were studied using the density functional theory (DFT) approach. The adsorption and H-bond binding energie...

Descripción completa

Detalles Bibliográficos
Autores principales:	Enudi, Obieze C., Louis, Hitler, Edim, Moses M., Agwupuye, John A., Ekpen, Francis O., Bisong, Emmanuel A., Utsu, Patrick M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2021
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8282981/ https://www.ncbi.nlm.nih.gov/pubmed/34296019 http://dx.doi.org/10.1016/j.heliyon.2021.e07531

Ejemplares similares

Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives
por: Edim, Moses M., et al.
Publicado: (2021)

Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study
por: Bisong, Emmanuel A., et al.
Publicado: (2020)

Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca(12)O(12) Nanocages: An Intuition from DFT
por: Ogunwale, Goodness J., et al.
Publicado: (2023)

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor
por: Agwupuye, John A., et al.
Publicado: (2021)

Mononuclear gold(iii) complexes with diazanaphthalenes: the influence of the position of nitrogen atoms in the aromatic rings on the complex crystalline properties
por: Glišić, Biljana Đ., et al.
Publicado: (2020)

Quinoline based thiosemicarbazones as colorimetric chemosensors for fluoride and cyanide ions and DFT studies
por: Basri, Rabia, et al.
Publicado: (2022)

Correction: DFT/TDDFT insights into the chemistry, biochemistry and photophysics of copper coordination compounds
por: Tsipis, Athanassios C.
Publicado: (2020)

The Aqueous Chemistry of the Elements
por: Schweitzer, George K, et al.
Publicado: (2010)

Advancing understanding of actinide(iii) (Ac, Am, Cm) aqueous complexation chemistry
por: Jones, Zachary R., et al.
Publicado: (2021)

Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM
por: Edet, Henry O., et al.
Publicado: (2022)

Novel Quinoline-Based Thiosemicarbazide Derivatives: Synthesis, DFT Calculations, and Investigation of Antitubercular, Antibacterial, and Antifungal Activities
por: Özcan, Esma, et al.
Publicado: (2023)

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry
por: Bursch, Markus, et al.
Publicado: (2022)

Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione
por: Ofem, Mbang I., et al.
Publicado: (2022)

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
por: Teale, Andrew M., et al.
Publicado: (2022)

Recent advances in chemistry and therapeutic potential of functionalized quinoline motifs – a review
por: Ajani, Olayinka O., et al.
Publicado: (2022)

The aqueous supramolecular chemistry of crown ethers
por: Qi, Zhenhui, et al.
Publicado: (2023)

8-(Pyridin-2-yl)quinolin-7-ol as a Platform for Conjugated Proton Cranes: A DFT Structural Design
por: Georgiev, Anton, et al.
Publicado: (2020)

First aqueous chemistry with seaborgium (element 106)
por: Schädel, M, et al.
Publicado: (1996)

Understanding physical chemistry
por: Adamson, Arthur W.
Publicado: (1969)

Understanding organic chemistry/
por: Schumm, Margot K.
Publicado: (1987)

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR
por: Eno, Ededet A., et al.
Publicado: (2022)

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches
por: Ahmad, Imad, et al.
Publicado: (2023)

Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
por: Bouzian, Younos, et al.
Publicado: (2019)

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate
por: Bouzian, Younos, et al.
Publicado: (2019)

Understanding the Mechanism of the Intramolecular Stetter Reaction. A DFT Study
por: Domingo, Luis R., et al.
Publicado: (2012)

Understanding the Ethnobotany, Chemistry, Pharmacology, and Distribution of Genus Hydnora (Aristolochiaceae)
por: Mkala, Elijah Mbandi, et al.
Publicado: (2021)

Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation
por: Hashemkhani Shahnazari, Ghazaleh, et al.
Publicado: (2021)

Applications of Fluorescent Sensor Based on 1H-pyrazolo[3,4-b]quinoline in Analytical Chemistry
por: Mac, Marek, et al.
Publicado: (2013)

(Iso)Quinoline–Artemisinin Hybrids Prepared through Click Chemistry: Highly Potent Agents against Viruses
por: Çapcı, Aysun, et al.
Publicado: (2020)

Artemisinin–(Iso)quinoline Hybrids by C−H Activation and Click Chemistry: Combating Multidrug‐Resistant Malaria
por: Çapcı, Aysun, et al.
Publicado: (2019)

Acidity and the multiphase chemistry of atmospheric aqueous particles and clouds
por: Tilgner, Andreas, et al.
Publicado: (2021)

Can electric fields drive chemistry for an aqueous microdroplet?
por: Hao, Hongxia, et al.
Publicado: (2022)

Palladium-Catalyzed C8-Selective C–H Arylation of Quinoline N-Oxides: Insights into the Electronic, Steric, and Solvation Effects on the Site Selectivity by Mechanistic and DFT Computational Studies
por: Stephens, David E., et al.
Publicado: (2014)

Exploring Multi-Anion Chemistry in Yttrium Oxyhydrides: Solid-State NMR Studies and DFT Calculations
por: Banerjee, Shrestha, et al.
Publicado: (2023)

TriQuinoline
por: Adachi, Shinya, et al.
Publicado: (2019)

Kinetic Isotope Effects and Hydrogen Tunnelling in PCET Oxidations of Ascorbate: New Insights into Aqueous Chemistry?
por: Karković Marković, Ana, et al.
Publicado: (2020)

N-(Quinolin-8-yl)quinoline-2-carboxamide
por: Li, Yanfeng, et al.
Publicado: (2012)

Guest-Host Chemistry with Dendrimers—Binding of Carboxylates in Aqueous Solution
por: Ficker, Mario, et al.
Publicado: (2015)

Water and Aqueous Mixtures as Convenient Alternative Media for Organoselenium Chemistry
por: Santi, Claudio, et al.
Publicado: (2016)

Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window
por: Hollas, Daniel, et al.
Publicado: (2017)

Cannot write session to /tmp/vufind_sessions/sess_rboie7rq21q2mcdbup0869shs3