Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV
A series of alkylated benzimidazole derivatives was synthesized and screened for their anti-
HIV, anti-YFV, and broad-spectrum antiviral properties. The physicochemical parameters …
HIV, anti-YFV, and broad-spectrum antiviral properties. The physicochemical parameters …
Research on the Mineralization and Carbon Fixation of Porous Gel Based on Carbide Slag-Triethylenetetramine
X Hu, J Mao, Q Zhang, M Wu, W Lu, H Du… - Energy & Fuels, 2024 - ACS Publications
Improving the rate of mineralization reaction in alkaline solid waste, primarily consisting of
calcium carbide slag, is essential for mineralization plugging, fire prevention, and …
calcium carbide slag, is essential for mineralization plugging, fire prevention, and …
Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method
J Saikia, B Borah, TG Devi - Journal of Molecular Structure, 2021 - Elsevier
The present work is undertaken to investigate the molecular interaction between Memantine
(Alzheimer's drug) and DL-Alanine (amino acid) using DFT and vibrational spectroscopic …
(Alzheimer's drug) and DL-Alanine (amino acid) using DFT and vibrational spectroscopic …
Modeling of inert gas sensors using first principles methods
A Majid, B Khadim, M Alkhedher, S Haider… - IEEE Sensors …, 2023 - ieeexplore.ieee.org
The detection of inert gases is difficult due to their inactive nature, which makes the
preparation of the applicable gas sensor a challenging task. This work reports …
preparation of the applicable gas sensor a challenging task. This work reports …
Topological investigations of molecular interactions in binary ionic liquid mixtures with a common ion: Excess molar volumes, excess isentropic compressibilities …
The densities, ρ, speeds of sound, u, and molar heat capacities, CP, of 1-butyl-2, 3-
dimethylimidazolium tetrafluoroborate (i)+ 1-butyl-3-methylimidazolium tetrafluoroborate (j); …
dimethylimidazolium tetrafluoroborate (i)+ 1-butyl-3-methylimidazolium tetrafluoroborate (j); …
The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by …
MAA Viana, RCMU Araújo, JAM Neto… - Journal of molecular …, 2017 - Springer
This theoretical work exhibits a new systematic study of structural parameters, electronic
properties, infrared vibration modes, and molecular topography of hydrogen complexes …
properties, infrared vibration modes, and molecular topography of hydrogen complexes …
Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil
L Pei, DZ Li, LJ Zhang - Journal of molecular modeling, 2019 - Springer
The present study is aimed at probing the hydrogen bonding interaction between
epinephrine and uracil by means of density functional theory calculations concerning their …
epinephrine and uracil by means of density functional theory calculations concerning their …
Thermodynamic properties of liquid mixtures containing cyclic amines and isomeric picolines: excess molar volumes and excess isentropic compressibilities and …
The present study reports densities, ρ, speeds of sound, u, molar heat capacities, CP of
binary piperidine or 1-methylpiperidine (1)+ 2-or 3-or 4-picolines (2) mixtures over entire …
binary piperidine or 1-methylpiperidine (1)+ 2-or 3-or 4-picolines (2) mixtures over entire …
Thermodynamic studies of molecular interactions in mixtures containing tetrahydropyran, 1, 4-dioxane, and cyclic ketones
The densities ρ, speeds of sound u, and molar heat capacities CP of tetrahydropyran or 1, 4-
dioxane (1)+ cyclohexanone or cycloheptanone (2) mixtures at 293.15, 298.15, 303.15, and …
dioxane (1)+ cyclohexanone or cycloheptanone (2) mixtures at 293.15, 298.15, 303.15, and …
Thermodynamic properties of piperidine and cyclic alkanone mixtures: excess molar volumes, excess isentropic compressibilities, excess molar enthalpies and …
S Malik, M Chandrasekhar, TS Krishna… - Journal of Thermal …, 2017 - Springer
The excess molar enthalpies, H^ E HE, of piperidine (1)+ cyclopentanone or cyclohexanone
or cycloheptanone (2) at 308.15 K and densities, ρ, speeds of sound, u, and molar heat …
or cycloheptanone (2) at 308.15 K and densities, ρ, speeds of sound, u, and molar heat …