Cargando…

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achie...

Descripción completa

Detalles Bibliográficos
Autores principales:	Kumar, Veena S., Mary, Y. Sheena, Pradhan, Kiran, Brahman, Dhiraj, Mary, Y. Shyma, Serdaroğlu, Goncagül, Rad, Ali Shokuhi, Roxy, M.S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2020
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7548447/ https://www.ncbi.nlm.nih.gov/pubmed/33072922 http://dx.doi.org/10.1016/j.heliyon.2020.e05182

Ejemplares similares

DFT and molecular docking investigations of oxicam derivatives
por: Mary, Y.Shyma, et al.
Publicado: (2019)

Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
por: Uludag, Nesimi, et al.
Publicado: (2022)

New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole and DFT investigation
por: Uludağ, Nesimi, et al.
Publicado: (2020)

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues
por: Mary, Y. Shyma, et al.
Publicado: (2019)

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations
por: Al-Otaibi, Jamelah S., et al.
Publicado: (2022)

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea
por: Haruna, K., et al.
Publicado: (2019)

DFT calculations towards the geometry optimization, electronic structure, infrared spectroscopy and UV–vis analyses of Favipiravir adsorption on the first-row transition metals doped fullerenes; a new strategy for COVID-19 therapy
por: Rad, Ali Shokuhi, et al.
Publicado: (2021)

Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (M(pro)): A computational study
por: Chhetri, Abhijit, et al.
Publicado: (2021)

Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
por: Chettri, Sailesh, et al.
Publicado: (2019)

Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (M(pro): 6LU7)
por: Chhetri, Abhijit, et al.
Publicado: (2021)

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents
por: Basaleh, Amal S., et al.
Publicado: (2022)

Zeolite/Cellulose Acetate (ZCA) in Blend Fiber for Adsorption of Erythromycin Residue From Pharmaceutical Wastewater: Experimental and Theoretical Study
por: Jodeh, Shehdeh, et al.
Publicado: (2021)

QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates
por: Acosta-Jiménez, Emma H., et al.
Publicado: (2022)

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)

Copper borate (CuB(4)O(7))-promoted multi-component green synthesis of 2,4,5-triarylimidazole derivatives and evidence of in situ conversion of copper borate (CuB(4)O(7)) into Cu(OAc)(2) in the presence of NH(4)OAc
por: Chettri, Sailesh, et al.
Publicado: (2023)

Molecular modeling study on the water-electrode surface interaction in hydrovoltaic energy
por: Serdaroğlu, Goncagül, et al.
Publicado: (2023)

Cu (II)-catalyzed: synthesis of imidazole derivatives and evaluating their larvicidal, antimicrobial activities with DFT and molecular docking studies
por: Mullaivendhan, Janani, et al.
Publicado: (2023)

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction
por: Allal, Hamza, et al.
Publicado: (2023)

A DFT-Based Descriptor to Predict the Water Vapor Corrosion Resistance of Rare-Earth Monosilicates
por: Wang, Qianqian, et al.
Publicado: (2022)

QSAR study of anti-Human African Trypanosomiasis activity for 2-phenylimidazopyridines derivatives using DFT and Lipinski's descriptors
por: Chtita, Samir, et al.
Publicado: (2019)

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals
por: Frau, Juan, et al.
Publicado: (2017)

Ionic Liquids-Functionalized Zeolitic Imidazolate Framework for Carbon Dioxide Adsorption
por: Song, Xuyan, et al.
Publicado: (2019)

Can Adsorption on Graphene be Used for Isotopic Enrichment? A DFT Perspective
por: Pokora, Mateusz, et al.
Publicado: (2018)

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study
por: Hessou, Etienne Paul, et al.
Publicado: (2019)

Genetic descriptor search algorithm for predicting hydrogen adsorption free energy of 2D material
por: Lee, Jaehwan, et al.
Publicado: (2023)

Python descriptors: understanding and using the descriptor protocol
por: Zimmerman, Jacob
Publicado: (2018)

Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations
por: Noureddine, Olfa, et al.
Publicado: (2021)

Visualization of gaseous iodine adsorption on single zeolitic imidazolate framework-90 particles
por: Lei, Yuting, et al.
Publicado: (2021)

Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors
por: Sastre, Sebastián, et al.
Publicado: (2017)

Structures and Properties of As(OH)(3) Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study
por: Dzade, Nelson Y., et al.
Publicado: (2017)

Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results
por: Stueckenschneider, Kai, et al.
Publicado: (2012)

Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
por: Li, Bing, et al.
Publicado: (2018)

Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation
por: Zhao, Guo-zheng, et al.
Publicado: (2019)

A DFT Study of Phosphate Ion Adsorption on Graphene Nanodots: Implications for Sensing
por: Shtepliuk, Ivan
Publicado: (2023)

Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches
por: Oyewole, Rhoda Oyeladun, et al.
Publicado: (2020)

Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra
por: Lee, Roxy, et al.
Publicado: (2023)

Integration of Phosphotungstic Acid into Zeolitic Imidazole Framework-67 for Efficient Methylene Blue Adsorption
por: Wei, Shang, et al.
Publicado: (2022)

Preparation of Zeolitic Imidazolate Framework-8-Based Nanofiber Composites for Carbon Dioxide Adsorption
por: Chiang, Yu-Chun, et al.
Publicado: (2022)

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid
por: Malaganvi, Shivanand S., et al.
Publicado: (2019)

Three cobalt-based coordination polymers with tripodal carboxylate and imidazole-containing ligands: syntheses, structures, properties and DFT studies
por: Tang, Long, et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_skr68gk6t9tsbdo36rtqi11uq0