Cargando…

New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease

A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6–31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the exa...

Descripción completa

Detalles Bibliográficos
Autores principales:	Benbouguerra, Khalissa, Chafai, Nadjib, Chafaa, Salah, Touahria, Youcef Islam, Tlidjane, Hamida
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8059216/ https://www.ncbi.nlm.nih.gov/pubmed/33903777 http://dx.doi.org/10.1016/j.molstruc.2021.130480

Ejemplares similares

New thiophene-derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 main protease inhibition
por: Tlidjane, Hamida, et al.
Publicado: (2022)

Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones
por: Adjissi, Lilia, et al.
Publicado: (2022)

Novel α-aminophosphonate derivates synthesis, theoretical calculation, Molecular docking, and in silico prediction of potential inhibition of SARS-CoV-2
por: kerkour, Rachida, et al.
Publicado: (2023)

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2
por: Tabbiche, Abdelkader, et al.
Publicado: (2022)

New bi-phosphonate derivative: Synthesis, characterization, antioxidant activity in vitro and via cyclic voltammetry mode and evaluation of its inhibition of SARS-CoV-2 main protease
por: Houas, Noudjoud, et al.
Publicado: (2023)

Plant-derived compounds effectively inhibit the main protease of SARS-CoV-2: An in silico approach
por: Mahmud, Shafi, et al.
Publicado: (2022)

In-silico screening of naturally derived phytochemicals against SARS-CoV Main protease
por: Mostafa, Islam, et al.
Publicado: (2021)

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (M(pro)): DFT, QSAR, molecular docking, and in silico toxicity analysis
por: Mohapatra, Ranjan K., et al.
Publicado: (2021)

An insight into the interaction between α-ketoamide- based inhibitor and coronavirus main protease: A detailed in silico study
por: Banerjee, Snehasis
Publicado: (2021)

An in-silico evaluation of COVID-19 main protease with clinically approved drugs
por: Tachoua, Wafa, et al.
Publicado: (2020)

Statins and the COVID-19 main protease: in silico evidence on direct interaction
por: Reiner, Željko, et al.
Publicado: (2020)

DFT-based reactivity and combined QSAR, molecular docking of 1,2,4,5-Tetrazine derivatives as inhibitors of Pim-1 kinase
por: Hazhazi, Halima, et al.
Publicado: (2019)

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors
por: Salih, Rezan Huseen Hama, et al.
Publicado: (2022)

COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2
por: Oubahmane, Mehdi, et al.
Publicado: (2021)

An in-silico investigation of potential natural polyphenols for the targeting of COVID main protease inhibitor
por: Aljarba, Nada H., et al.
Publicado: (2022)

In silico assessment of diterpenes as potential inhibitors of SARS-COV-2 main protease
por: Abdelrady, Yousef A, et al.
Publicado: (2023)

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
por: Celik, Sibel
Publicado: (2023)

In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors
por: Balajee, R., et al.
Publicado: (2016)

Acridone Alkaloids: In-Silico Investigation Against SARS-CoV-2 Main Protease
por: Oderinlo, Ogunyemi Olajide, et al.
Publicado: (2022)

In Silico Evaluation of the Effectivity of Approved Protease Inhibitors against the Main Protease of the Novel SARS-CoV-2 Virus
por: Eleftheriou, Phaedra, et al.
Publicado: (2020)

Hordatines as a Potential Inhibitor of COVID-19 Main Protease and RNA Polymerase: An In-Silico Approach
por: Dahab, Mohammed A., et al.
Publicado: (2020)

Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences
por: Narkhede, Rohan R., et al.
Publicado: (2020)

In silico targeting SARS-CoV-2 spike protein and main protease by biochemical compounds
por: Babaeekhou, Laleh, et al.
Publicado: (2021)

2-Phenoxyacetamide derivatives as SARS-CoV-2 main protease inhibitor: In silico studies
por: Hariyono, Pandu, et al.
Publicado: (2022)

Apigenin analogues as SARS-CoV-2 main protease inhibitors: In-silico screening approach
por: Farhat, Ameny, et al.
Publicado: (2022)

In silico structure-based discovery of a SARS-CoV-2 main protease inhibitor
por: Wen, Lei, et al.
Publicado: (2021)

In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease
por: Cheng, Adrian Josiah T., et al.
Publicado: (2022)

Screening, molecular simulation & in silico kinetics of virtually designed covid-19 main protease inhibitors
por: Aleissa, Mohammed S., et al.
Publicado: (2022)

Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

In Silico Discovery of Small-Molecule Inhibitors Targeting SARS-CoV-2 Main Protease
por: Gao, Menghan, et al.
Publicado: (2023)

Exploration of Nitroaromatic Antibiotics via Sanger’s Reagent: Synthesis, In Silico, and Antimicrobial Evaluation
por: Ayoup, Mohammed Salah, et al.
Publicado: (2022)

In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
por: Garg, Saksham, et al.
Publicado: (2020)

In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme
por: Sepay, Nayim, et al.
Publicado: (2020)

Unrevealing sequence and structural features of novel coronavirus using in silico approaches: The main protease as molecular target
por: Ortega, Joseph Thomas, et al.
Publicado: (2020)

In Silico Study of Coumarins and Quinolines Derivatives as Potent Inhibitors of SARS-CoV-2 Main Protease
por: Yañez, Osvaldo, et al.
Publicado: (2021)

In silico investigation of potential inhibitors to main protease and spike protein of SARS-CoV-2 in propolis
por: Harisna, Azza Hanif, et al.
Publicado: (2021)

In silico approach for identification of natural compounds as potential COVID 19 main protease (M(pro)) inhibitors
por: Chaturvedi, Monika, et al.
Publicado: (2021)

In silico discovery of SARS-CoV-2 main protease inhibitors from the carboline and quinoline database
por: Muhtar, Eldar, et al.
Publicado: (2021)

In silico and in vitro evaluation of antiviral activity of wogonin against main protease of porcine epidemic diarrhea virus
por: Wang, Jieru, et al.
Publicado: (2023)

In silico Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Thymus schimperi
por: Mengist, Hylemariam Mihiretie, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_9p62ljh5128s6etd042u6itl8o