Cargando…

Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis

Azapeptides have gained much attention due to their ability to enhance the stability and bioavailability of peptide drugs. Their structural preferences, essential to understanding their function and potential application in the peptide drug design, remain largely unknown. In this work, we systematic...

Descripción completa

Detalles Bibliográficos
Autores principales:	El Khabchi, Mouna, Mcharfi, Mohammed, Benzakour, Mohammed, Fitri, Asmae, Benjelloun, Adil Touimi, Song, Jong-Won, Lee, Kang-Bong, Lee, Ho-Jin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10386235/ https://www.ncbi.nlm.nih.gov/pubmed/37513326 http://dx.doi.org/10.3390/molecules28145454

Ejemplares similares

Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations
por: Hadni, Hanine, 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)

Short Azapeptides of Folded Structures in Aqueous Solutions
por: Yan, Xiao-Sheng, et al.
Publicado: (2018)

Transmembrane Fluoride Transport by a Cyclic Azapeptide With Two β-Turns
por: Zhao, Zhixing, et al.
Publicado: (2021)

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)

Thiocarbazate building blocks enable the construction of azapeptides for rapid development of therapeutic candidates
por: Altiti, Ahmad, et al.
Publicado: (2022)

A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights
por: Miah, Md. Helal, et al.
Publicado: (2021)

Synthesis and Biomedical Potential of Azapeptide Modulators of the Cluster of Differentiation 36 Receptor (CD36)
por: Proulx, Caroline, et al.
Publicado: (2020)

Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
por: Jebasingh Kores, J., et al.
Publicado: (2021)

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations
por: Masnabadi, Nasrin, et al.
Publicado: (2022)

1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

Characterization of Dimeric Interactions within Protrusion-Domain Interfaces of Parallel and X-Shaped Conformations of Macrobrachium rosenbergii Nodavirus: A Theoretical Study Using the DFT Method along with QTAIM and NBO Analyses
por: Astani, Elahe K., et al.
Publicado: (2020)

Azapeptide activity-based probes for the SARS-CoV-2 main protease enable visualization of inhibition in infected cells
por: Vanhoutte, Roeland, et al.
Publicado: (2023)

QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents through inhibition of C-Met receptor tyrosine kinase
por: Daoui, Ossama, et al.
Publicado: (2021)

Structural and Antioxidant Properties of Compounds Obtained from Fe(2+) Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies
por: Tamafo Fouegue, Aymard Didier, et al.
Publicado: (2016)

Inversion utérine non puerpérale chronique: à propos d’un cas
por: Benjelloun, Ahmed Touimi, et al.
Publicado: (2018)

DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
por: Mumit, Mohammad Abdul, et al.
Publicado: (2020)

Thermally induced crystallization in NbO(2) thin films
por: Zhang, Jiaming, et al.
Publicado: (2016)

Molecular Serotyping and Antibiotic Resistance Patterns of Escherichia coli Isolated in Hospital Catering Service in Morocco
por: Ghita, Benjelloun Touimi, et al.
Publicado: (2020)

Evaluation of hygienic conditions of food contact surfaces in a hospital kitchen in Morocco
por: Touimi, Ghita Benjelloun, et al.
Publicado: (2019)

Electroforming-free threshold switching of NbO(x)–based selector devices by controlling conducting phases in the NbO(x) layer for the application to crossbar array architectures
por: Park, Kitae, et al.
Publicado: (2022)

Study of a Conformational Equilibrium of Lisinopril by HPLC, NMR, and DFT
por: Bouabdallah, Sondes, et al.
Publicado: (2014)

Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
por: Shekurov, Ruslan P, et al.
Publicado: (2022)

NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation
por: Jiao, Yinchun, et al.
Publicado: (2020)

A cyclic azapeptide ligand of the scavenger receptor CD36/SR-B2 reduces the atherosclerotic lesion progression and enhances plaque stability in apolipoprotein E-deficient mice
por: Gauvin, Jade, et al.
Publicado: (2023)

Effects of Oxygen Flow Rate on Metal-to-Insulator Transition Characteristics in NbO(x)-Based Selectors
por: Kwon, Osung, et al.
Publicado: (2022)

Probabilistic computing with NbO(x) metal-insulator transition-based self-oscillatory pbit
por: Rhee, Hakseung, et al.
Publicado: (2023)

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies
por: Rahuman, M. Habib, et al.
Publicado: (2020)

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)

Effective corrosion inhibition of mild steel in hydrochloric acid by newly synthesized Schiff base nano Co(ii) and Cr(iii) complexes: spectral, thermal, electrochemical and DFT (FMO, NBO) studies
por: Melhi, Saad, et al.
Publicado: (2022)

Spontaneous uterine rupture during the first trimester of a partial molar pregnancy in a scar uterus: A rare case report
por: El Miski, F., et al.
Publicado: (2021)

Diagnosis and management of ectopic ovarian pregnancy: a rare case report
por: Bouab, Maryem, et al.
Publicado: (2021)

Vaginal leiomyoma mimicking a Cystocele (report case)
por: Touimi Benjelloun, Ahmed, et al.
Publicado: (2022)

Proposal of a rhombohedral-tetragonal phase composition for maximizing piezoelectricity of (K,Na)NbO(3) ceramics
por: Lee, Min-Ku, et al.
Publicado: (2019)

Exploring Conformational Preferences of Leu-enkephalin Using the Conformational Search and Double-Hybrid DFT Energy Calculations
por: Park, Hae Sook, et al.
Publicado: (2022)

CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches
por: Lam, Ching Ching, et al.
Publicado: (2023)

Combination therapy with normobaric oxygen (NBO) plus thrombolysis in experimental ischemic stroke
por: Fujiwara, Norio, et al.
Publicado: (2009)

High-Density “Windowpane” Coordination Patterns of Water Clusters and Their NBO/NRT Characterization
por: Weinhold, Frank
Publicado: (2022)

Primary ovarian fibroma in a postmenopausal woman: A case report
por: Bouab, Maryem, et al.
Publicado: (2022)

The influence of solvent on conformational properties of peptides with Aib residue—a DFT study
por: Wałęsa, Roksana, et al.
Publicado: (2017)

Cannot write session to /tmp/vufind_sessions/sess_f4c02k52i3u97lpel7bcajasdm