Bioactivity, cytotoxicity, and molecular modeling studies of novel sulfonamides as dual inhibitors of carbonic anhydrases and acetylcholinesterase
In the present medical epoch, the prevailing approach of drug discovery, which focuses on
inhibiting a single target, has been superseded by the concept of designing drugs that target …
inhibiting a single target, has been superseded by the concept of designing drugs that target …
[HTML][HTML] Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and …
The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile: Anti …
Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile (DMABAM) is
investigated structurally, spectroscopically, reactivity-wise and as having in silico …
investigated structurally, spectroscopically, reactivity-wise and as having in silico …
First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y= Mo, Tc) full Heusler …
A Kumar, SA Sofi, T Chandel, N Thakur - Computational and Theoretical …, 2023 - Elsevier
The present manuscript reports structural stability, half-metallic behavior, thermophysical
and thermoelectric properties of Co 2 MoAl and Co 2 TcAl full Heusler compounds using first …
and thermoelectric properties of Co 2 MoAl and Co 2 TcAl full Heusler compounds using first …
DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal …
Abstract Density Functional Theory (DFT) computations were performed to investigate the
optical properties of dihydropyrimidine (DHP) and metal clusters of copper (Cu), gold (Au) …
optical properties of dihydropyrimidine (DHP) and metal clusters of copper (Cu), gold (Au) …
Molecular structure, electronic, structural, topological analyses with solvents (water, chloroform, acetone and benzene) based on IEFPCM investigation and Hirshfeld …
In this study, theoretical investigations of the molecule 2-Acetyl Pyridine have been DFT
technique. The geometrical optimization, spectral investigations (FT-IR and FT-R), electronic …
technique. The geometrical optimization, spectral investigations (FT-IR and FT-R), electronic …
Theoretical spectroscopic electronic elucidation with different solvents (IEFPCM model), biological assessment and molecular docking studies on Moroxydine-Antiviral …
The formational parameter, electron behavior, wave function, and biologic properties of
moroxydine molecule are probed using the Gaussian 09 W DFT tool and basis set B3LYP/6 …
moroxydine molecule are probed using the Gaussian 09 W DFT tool and basis set B3LYP/6 …
SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster
JS Al-Otaibi, YS Mary, YS Mary… - Spectrochimica Acta Part A …, 2024 - Elsevier
The optical characteristics of folic acid (ABP) and metal clusters of copper (Cu 3) at various
locations were investigated by means of density functional theory (DFT) computations …
locations were investigated by means of density functional theory (DFT) computations …
Synthesis, molecular structure, experimental and theoretical characterization of 3-((2-(2, 4-dinitrophenyl) hydrazone) methyl) pyridine-Carcinopreventive activity (in …
K Vedhapriya, G Balaji, B Dhiyaneshwari… - Journal of Molecular …, 2023 - Elsevier
Abstract Schiff base compound 3-((2-(2, 4-Dinitrophenyl) hydrazone) methyl) pyridine
(DNPHMP) has been synthesized and characterized. DNPHMP molecule was optimized …
(DNPHMP) has been synthesized and characterized. DNPHMP molecule was optimized …
Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents
The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using
Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density …
Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density …