[HTML][HTML] DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
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 …
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2 …
P Manjusha, JC Prasana, S Muthu… - Computational Biology and …, 2020 - Elsevier
(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) C 8 H 13 N 3 O 4 S also known as
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Novel α-aminophosphonate derivates synthesis, theoretical calculation, Molecular docking, and in silico prediction of potential inhibition of SARS-CoV-2
Abstract Using the Density Functional Theory approach and in silico docking, the current
study analyzes the inhibitory role of a novel α-aminophosphonate derivative against SARS …
study analyzes the inhibitory role of a novel α-aminophosphonate derivative against SARS …
Synthesis, DFT investigation, ADME-T properties, molecular docking and molecular dynamics simulation of new α-aminophosphonate inhibitor targeting Mpro and …
R Kerkour, O Moumeni, N El houda Rabhi… - Journal of Molecular …, 2024 - Elsevier
A specific α-aminophosphonate molecule, namely diethyl (phenyl (4-pyridinylamino) methyl)
phosphonate (α-DAP), as a potential SARS-CoV-2 inhibitor, has been synthesized via a …
phosphonate (α-DAP), as a potential SARS-CoV-2 inhibitor, has been synthesized via a …
Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2, 4 Dibromoaniline
CS Abraham, JC Prasana, S Muthu, M Raja - Journal of Molecular …, 2018 - Elsevier
The research exploration will comprise of investigating the molecular structure, vibrational
assignments, bonding and anti-bonding nature, nonlinear optical, electronic and …
assignments, bonding and anti-bonding nature, nonlinear optical, electronic and …
Two neoteric pyrazole compounds as potential anti-cancer agents: synthesis, electronic structure, physico-chemical properties and docking analysis
Abstract The pyrazole derivatives,(E)-4-(2-(3-chlorophenyl) hydrazono)-5-methyl-2, 4-
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
[HTML][HTML] Synthesis, theoretical, spectroscopic and electrochemical DNA binding investigations of 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin: Cancer …
Abstract Two new 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin namely {(5-(1-
(4-isobutylphenyl) ethyl)-1, 3, 4-thiadiazol-2-amine)} 1 and {(3-(5-amino-1, 3, 4-thiadiazol-2 …
(4-isobutylphenyl) ethyl)-1, 3, 4-thiadiazol-2-amine)} 1 and {(3-(5-amino-1, 3, 4-thiadiazol-2 …
Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug
A Fatima, G Khanum, S Savita, K Pooja, I Verma… - Journal of Molecular …, 2022 - Elsevier
Sulfanilic acid (SAA) has been studied experimentally and theoretically. The DFT approach
(Density functional theory) is used for theoretical investigations. Hirshfeld analysis was used …
(Density functional theory) is used for theoretical investigations. Hirshfeld analysis was used …
Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide
G Khanum, A Fatima, N Siddiqui, DD Agarwal… - Journal of Molecular …, 2022 - Elsevier
amino-N-cyclopropyl-5-ethylthiophene-3-carboxamide (ACPETC)(C 10 H 14 N 2 OS) has
been synthesized, characterized via single-crystal X-ray diffraction at 296 K and studied …
been synthesized, characterized via single-crystal X-ray diffraction at 296 K and studied …
Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir
Entecavir, a new deoxyguanine nucleoside analogue, is a selective inhibitor of the
replication of the hepatitis B virus. In the present study, Quantum mechanical approach was …
replication of the hepatitis B virus. In the present study, Quantum mechanical approach was …