An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations
Studies of the geometrical, vibration, absorption and physicochemical properties of 2-deoxy-
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …
Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents
Abstract Fludarabine (FA) and Clofarabine (FCA) two novel drugs are studied
experimentally and theoretically. The solvation free energies of FA and FCA molecules have …
experimentally and theoretically. The solvation free energies of FA and FCA molecules have …
Performance of two new epoxy resins as potential corrosion inhibitors for carbon steel in 1MHCl medium: Combining experimental and computational approaches
The novelty of the work is to investigate the application of two new epoxy resins namely as
hexaglycidyl N-phenylaminopropoxy-NNN-triphenyl propane-1.3-diamine (ERH) and …
hexaglycidyl N-phenylaminopropoxy-NNN-triphenyl propane-1.3-diamine (ERH) and …
Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents
Abstract A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of …
SA Hassan, DM Aziz, MN Abdullah… - Journal of …, 2024 - Taylor & Francis
In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …
Fluorescent azomethine by the condensation of sulfadiazine and 4-chlorobenzaldehyde in solution: synthesis, characterization, solvent interactions, electronic …
N Elangovan, S Sowrirajan, AYA Alzahrani… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The Schiff base was synthesized and characterized with Infrared, Raman, UV, fluorescence,
and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc …
and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc …
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2, 4 …
Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …
to investigate the molecular structure and vibrational spectra are finding widespread use in …
Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine …
Piperazine Succinate (PZSN) has been synthesized and extensively analyzed using various
spectroscopic techniques, including FT-IR, FT-Raman and NMR spectra. In optimizing …
spectroscopic techniques, including FT-IR, FT-Raman and NMR spectra. In optimizing …
Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3, 6-difluoro-p-xylene, 3, 6-dichloro-p-xylene and 3, 6-dibromo-pxylene: DFT study
This study explains the vibration and interaction of p-xylene and effect of three elements
(fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of …
(fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of …
Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl) methyl) …
A novel Mannich base based compound namely 1-(4-ethylpiperazin-1-yl)(2-hydroxyphenyl)
methyl) naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP …
methyl) naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP …