[HTML][HTML] DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
O Noureddine, N Issaoui, O Al-Dossary - Journal of King Saud University …, 2021 - Elsevier
The recently emerged COVID-19 virus caused hundreds of thousands of deaths and
instigated a widespread fear, threatening the world's most advanced health security. In …
instigated a widespread fear, threatening the world's most advanced health security. In …
Synthesis, growth, structural and HOMO and LUMO, MEP analysis of a new stilbazolium derivative crystal: a enhanced third-order NLO properties with a high laser …
A new organic third-order nonlinear optical crystal from stilbazolium family 2-[2-(4-methoxy-
phenyl) vinyl]-1-methyl-pyridinium tetrafluoroborate (4MSTB) has been synthesized and …
phenyl) vinyl]-1-methyl-pyridinium tetrafluoroborate (4MSTB) has been synthesized and …
Novel quinoxaline derivatives of 2, 3-diphenylquinoxaline-6-carbaldehyde and 4, 4′-(6-methylquinoxaline-2, 3-diyl) bis (N, N-diphenylaniline): Synthesis, structural …
JI Ahamed, GR Ramkumaar, P Kamalarajan… - Journal of Molecular …, 2022 - Elsevier
Abstract The quinoxaline derivatives of 2, 3-diphenylquinoxaline-6-carbaldehyde (DPQC)
and 4, 4′-(6-methylquinoxaline-2, 3-diyl) bis (N, N-diphenylaniline)(MDBD) were …
and 4, 4′-(6-methylquinoxaline-2, 3-diyl) bis (N, N-diphenylaniline)(MDBD) were …
Synthesis, characterization, biological activity and theoretical studies of a 2-amino-6-methoxybenzothiazole-based fluorescent Schiff base
A new Schiff base,(E)-3, 5-dimethoxy-2-((6-methoxybenzo [d] thiazol-2-ylimino) methyl)-
phenol, was prepared from the reaction of 2-amino-6-methoxybenzothiazole and 2-hydroxy …
phenol, was prepared from the reaction of 2-amino-6-methoxybenzothiazole and 2-hydroxy …
[HTML][HTML] Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2, 3-Dihydrobenzo …
RA Shinde, VA Adole… - Material Science …, 2020 - materialsciencejournal.org
The present research deals with the synthesis, characterization and density functional theory
(DFT) study of (E)-1-(2, 3-dihydrobenzo [b][1, 4] dioxin-6-yl)-3-(3, 4, 5-trimethoxyphenyl) prop …
(DFT) study of (E)-1-(2, 3-dihydrobenzo [b][1, 4] dioxin-6-yl)-3-(3, 4, 5-trimethoxyphenyl) prop …
Exploring the potential of FDA approved anti-diabetic drugs for repurposing against COVID-19: a core combination of multiple computational strategies and integrated …
The latest variant of coronavirus is omicron. The World Health Organization (WHO)
designated variation 'B. 1.1. 529'named omicron as a variant of concern (VOC) on 26 …
designated variation 'B. 1.1. 529'named omicron as a variant of concern (VOC) on 26 …
Spectroscopic characterization and density functional studies of (Z)-1-[(2-methoxy-5-(trifluoromethyl) phenylamino) methylene] naphthalene-2 (1H)-one
In the current work, the Schiff base compound (Z)-1-[(2-Methoxy-5-(trifluoromethyl)
phenylamino) methylene] naphthalene-2 (1H)-one (I) has been characterized by using 13 C …
phenylamino) methylene] naphthalene-2 (1H)-one (I) has been characterized by using 13 C …
4‐[(1, 3‐Dioxoisoindolin‐2‐yl) methyl] benzenesulfonamide: Full Structural and Spectroscopic Characterization and Molecular Docking with Carbonic Anhydrase II
The structural, spectral, electronic, thermodynamic and nonlinear optical features of 4‐[(1, 3‐
dioxoisoindolin‐2‐yl) methyl] benzenesulfonamide were investigated using experimental …
dioxoisoindolin‐2‐yl) methyl] benzenesulfonamide were investigated using experimental …
DFT calculations to investigate silver ions as a virucide from SARS-CoV-2
JSM Rodrigues, AM Rodrigues… - Journal of Molecular …, 2021 - Springer
The world has face the COVID-19 pandemic which has already caused millions of death.
Due to the urgency in fighting the virus, we study five residues of free amino acids present in …
Due to the urgency in fighting the virus, we study five residues of free amino acids present in …
Theoretical and spectroscopic (FT-IR, NMR and UV–Vis.) characterizations of 3-p-chlorobenzyl-4-(4-carboxybenzylidenamino)-4, 5-dihydro-1H-1, 2, 4-triazol-5-one …
O Akyıldırım, H Gökce, S Bahçeli, H Yüksek - Journal of Molecular Structure, 2017 - Elsevier
Fourier transform infrared (FT-IR) spectroscopy in the region 400–4000 cm− 1, proton and
carbon-13 NMR chemical shifts and UV–Vis. absorption wavelengths of 3-p-chlorobenzyl-4 …
carbon-13 NMR chemical shifts and UV–Vis. absorption wavelengths of 3-p-chlorobenzyl-4 …