Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations
This work presents a multiscale theoretical investigation into the potential of quinoxaline
derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe (110), Cu (111), and Al …
derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe (110), Cu (111), and Al …
Effect of solvation on the molecular structure, vibrational assignment, nature of bonding, and the antiviral drug-like potential of troxerutin against HBV proteins
Drugs used in the management of Hepatitis B virus (HBV) infection are largely based on
nucleosides or their analogues and these have several side-effects. These drugs only inhibit …
nucleosides or their analogues and these have several side-effects. These drugs only inhibit …
Design, synthesis, structural characterization, molecular docking, antibacterial, anticancer activities, and density functional theory calculations of novel MnII, CoII, NiII …
AQS Soliman, SA Abdel-Latif, S Abdel-Khalik… - Journal of Molecular …, 2024 - Elsevier
This study was designed to prepare novel metal chelates obtained from 4-((3-methyl-5-oxo-
1-phenyl-pyrazol-4-yl) diazenyl)-N-(pyrimidin-2-yl) benzenesulfon amide (MPSA). They are …
1-phenyl-pyrazol-4-yl) diazenyl)-N-(pyrimidin-2-yl) benzenesulfon amide (MPSA). They are …
Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling
A consistent series of Pt (II) polypyridyl complexes (ie, LDP‐10–25), previously obtained and
characterized by our research group, underwent extensive biological investigations to verify …
characterized by our research group, underwent extensive biological investigations to verify …
Isoxazolyl-Derived 1,4-Dihydroazolo[5,1-c][1,2,4]Triazines: Synthesis and Photochemical Properties
EV Sadchikova, NE Safronov, NA Beliaev… - Molecules, 2023 - mdpi.com
New fluorescent dyes containing an assembled 1, 4-dihydroazolo [5, 1-c][1, 2, 4] triazine
(DAT) core and an isoxazole ring were synthesized through a reaction between …
(DAT) core and an isoxazole ring were synthesized through a reaction between …
Investigating the binding of organic charge transfer co-crystals to human serum albumin by experimental and theoretical methods: spectroscopy, molecular docking …
A new complex was formed by the transfer of charge between 2-ethylimidazole (2-EIM) as
an electron donor and 1, 2, 4, 5-benzenetetracarboxylic acid (BTC) as a π acceptor and …
an electron donor and 1, 2, 4, 5-benzenetetracarboxylic acid (BTC) as a π acceptor and …
Synthesis, characterization, thermal, anticancer studies, and density functional theory for potentially active pyrimidine‐based complexes
FI Abouzayed, MS Mostafa… - Applied …, 2024 - Wiley Online Library
This work aimed to create and characterize some new bioactive chelates of bis azodye
ligand, 5‐((2‐hydroxy‐4, 6‐dioxo‐1, 4, 5, 6‐tetrahydropyrimidin‐5‐yl) diazenyl) naphthalen …
ligand, 5‐((2‐hydroxy‐4, 6‐dioxo‐1, 4, 5, 6‐tetrahydropyrimidin‐5‐yl) diazenyl) naphthalen …
Synthesis, Characterization, and Computational Insights Into the Conductive Poly(p-aminophenol)
In this work, poly (p-aminophenol), a conductive polymer, was synthesized via chemical
polymerization from the monomer of p-aminophenol in a basic aqueous medium using …
polymerization from the monomer of p-aminophenol in a basic aqueous medium using …
Comprehensive Computational Analysis of Molecular Properties and Interactions in Bioactive Compounds
This study comprehensively analyzes molecular properties for neutral and protonated forms
of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights …
of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights …
Formation of inclusion complexes of 2-hydroxypropyl β-cyclodextrin with 2-Hydroxychalcone: Experimental and theoretical study
JA Jeyadurai, P Muthuselvan, AAM Prabhu… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The formation of inclusion complexes of 2-hydroxypropyl-β-cyclodextrin (HP β-CD) with 2-
hydroxychalcone (2HOCH) in solution and solid state was investigated using UV–Visible …
hydroxychalcone (2HOCH) in solution and solid state was investigated using UV–Visible …