Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Theoretical survey of Diels-Alder between acrylic acid and isoprene catalyzed by the titanium tetrachloride and titanium tertafluoride
R Zahnoune, F Asserne, N Ourhriss, AO Aitouna… - Journal of Molecular …, 2022 - Elsevier
Abstract The [4+ 2] cycloaddition reaction catalyzed by the Lewis acids TiC l 4 & Ti F 4 of
acrylic acid and isoprene has been studied within the molecular electron density theory …
acrylic acid and isoprene has been studied within the molecular electron density theory …
Synthesis, solvent polarity (polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) …
Isatin compounds' intriguing biological potential has captivated chemists' interest. A
synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin …
synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin …
Antiviral docking analysis, semisynthesis and mechanistic studies on the origin of stereo-and chemoselectivity in epoxidation reaction of α′-trans-Himachalene
H Raji, AO Aitouna, A Barhoumi, A Chekroun… - Journal of Molecular …, 2023 - Elsevier
Epoxides are of great commercial relevance in several businesses due to their unique
attributes. The epoxide C 15 H 22 O was synthesized via epoxidizing the α'-trans …
attributes. The epoxide C 15 H 22 O was synthesized via epoxidizing the α'-trans …
MEDT study, hemisynthesis via regioselective ring opening of α-himachalene-epoxides, ADME survey and docking studies designed to target coronavirus and HIV-1
R El Ajlaoui, H Raji, M El Ouardi, A Chakroun… - Journal of Molecular …, 2024 - Elsevier
The ring-opening reaction of the two diepoxides, α-himachalenes 6 and 7, with aluminum
lithium hydride (LiAlH 4) in ether produced the title compounds C 15 H 24 O 2 sesquiterpene …
lithium hydride (LiAlH 4) in ether produced the title compounds C 15 H 24 O 2 sesquiterpene …
Structural, spectral inspection, electronic properties in different solvents, Fukui functions, 6-acetyl-2H-1, 4-benzoxazin-3 (4H)-one–Multiple sclerosis and auto immune …
Using DFT method along with the basis function 6-311++ G (d, p), the compound 6-acetyl-
2H-1, 4-benzoxazin-3 (4H)-one was analyzed with the help of vibrational spectroscopy. The …
2H-1, 4-benzoxazin-3 (4H)-one was analyzed with the help of vibrational spectroscopy. The …
Chromatography scrutiny, molecular docking, clarifying the selectivities and the mechanism of [3+ 2] cycloloaddition reaction between linallol and chlorobenzene …
A Barhoumi, K Ryachi, ME Belghiti, M Chafi… - Journal of …, 2024 - Springer
Abstract Employing the Molecular Electron Density Theory,[3+ 2] cycloaddition processes
between 4-chlorobenzenenitrileoxide and linalool, have been applied using the …
between 4-chlorobenzenenitrileoxide and linalool, have been applied using the …
Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1, 6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study
M Zoubir, ME Belghiti, ME idrissi, A Zeroual - Theoretical Chemistry …, 2022 - Springer
In this work, we investigated the mechanism and the regioselectivity of the nitration reaction
of 3-isopropyl-1, 6-dimethyl-naphthalene, ar-himachalene and 4-nitroar-himachalene within …
of 3-isopropyl-1, 6-dimethyl-naphthalene, ar-himachalene and 4-nitroar-himachalene within …
Solute solvent interaction study on 9, 9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies
Density functional quantum mechanical research yield a comprehensive theoretical
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
Molecular docking, expounding the regiospecificity, stereoselectivity, and the mechanism of [5+ 2] cycloaddition reaction between ethereal ether and oxidopyrylium
AO Aitouna, N Mazoir, A Zeroual, A Syed… - Structural Chemistry, 2024 - Springer
Application of molecular electron density theory (MEDT) to investigate the [5+ 2]
cycloaddition reaction between oxidopyrylium and ethervinylether, we discovered that …
cycloaddition reaction between oxidopyrylium and ethervinylether, we discovered that …