New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease.
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TLDR
In this article, a new α-hydrazinophosphonic acid (HDZPA) was synthesized and its molecular structure was determined using spectroscopic methods using density functional theory (DFT) at the B3LYP/6-31G (d,p) level.About:
This article is published in Journal of Molecular Structure.The article was published on 2021-04-21 and is currently open access. It has received 36 citations till now. The article focuses on the topics: In silico.read more
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An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations
G. Venkatesh,Yudibeth Sixto-López,S. Vennila,Y. Sheena Mary,José Correa-Basurto,Y. Shyma Mary,Ayyapan Manikandan +6 more
TL;DR: In this article , the geometrical, vibration, absorption and physicochemical properties of 2-deoxy-D-glucose with and without metal clusters are reported using the DFT method.
Journal ArticleDOI
Synthesis, characterization, DFT study and antioxidant activity of (2-hydroxynaphthalen-1-yl) methyl 2-hydroxyphenyl amino phosphonic acid
TL;DR: In this article, a new molecule α-aminophosphonate (α-HP) was synthesized by condensation based on 2-amino phenol and 2-hydroxy naphthaldehyde.
Journal ArticleDOI
New thiophene-derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 main protease inhibition
TL;DR: In this article, four new α-aminophosphonic acids containing thiophene ring have been synthesized using simple, neat and catalyst-free conditions, more convenient and eco-friendly method under microwave irradiations.
Journal ArticleDOI
New thiophene-derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 main protease inhibition
TL;DR: In this article , four new α-aminophosphonic acids containing thiophene ring have been synthesized using simple, neat and catalyst-free conditions, more convenient and eco-friendly method under microwave irradiations.
Journal ArticleDOI
Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones
Lilia Adjissi,Nadjib Chafai,Khalissa Benbouguerra,Imene Kirouani,Abdelkader Hellal,Houdheifa Layaida,Meriem Elkolli,Chawki Bensouici,Salah Chafaa +8 more
TL;DR: In this paper , three hydrazone derivatives have been synthesized using condensation reaction of 4-hydrazinylbenzoic acid with three aromatic aldehydes in ethanol at 78 °C reflux.
References
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Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro.
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Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
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An Evaluation of Harmonic Vibrational Frequency Scale Factors
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