Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents
JS Al-Otaibi, YS Mary, YS Mary, SJ Armaković… - Journal of Molecular …, 2022 - Elsevier
Experimental and theoretical investigations of a novel compound, Orphenadrinium
dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
Study of aluminium speciation in the coagulant composite of polyaluminium chloride-chitosan for the optimization of drinking water treatment
AA El Foulani, J Jamal-eddine, B Lekhlif - Process Safety and …, 2022 - Elsevier
The control of aluminium speciation in coagulant composites is the appropriate approach to
remove turbidity and natural organic matter from raw water effectively. This suspended …
remove turbidity and natural organic matter from raw water effectively. This suspended …
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation
The performance of nanotubes (NT) of carbon (CC), aluminium-nitrogen (AlN), and boron-
nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by …
nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by …
Computational study of furosemide-piperazine (FS–PZ) and 2, 3, 5, 6-tetramethylpyrazine (FS-TP) co-crystals
Co-crystals are well-known for their applications in pharmaceutical chemistry. In this current
manuscript, we have conducted a DFT analysis of two Co-Crystals of furosemide with …
manuscript, we have conducted a DFT analysis of two Co-Crystals of furosemide with …
Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD …
JS Al-Otaibi, YS Mary, YS Mary, N Acharjee… - Journal of Molecular …, 2022 - Elsevier
In the present work, the experimental and theoretical reports on electronic and vibrational
features of doxylamine succinate (DXS) are presented. The vibrational spectra were …
features of doxylamine succinate (DXS) are presented. The vibrational spectra were …
[HTML][HTML] Analyses on the reactivity, topology and bioactivity of fluazinam using density functional theory
R Godwini, JC Monicka, SG Victoria - Chemical Physics Impact, 2023 - Elsevier
Quantum chemical computations were initiated to perform geometry optimization of
Fluazinam by B3LYP/6–311++ G (d, p) basis set employing the DFT approach. Sample of …
Fluazinam by B3LYP/6–311++ G (d, p) basis set employing the DFT approach. Sample of …
Linking azoles to isoniazid via hydrazone bridge: Synthesis, crystal structure determination, antitubercular evaluation and computational studies
The current emergence of drug-resistant and multidrug-resistant (MDR) Mycobacterium
tuberculosis (Mtb) strains has complicated and hampered attempts to eliminate or …
tuberculosis (Mtb) strains has complicated and hampered attempts to eliminate or …
Theoretical and experimental investigation of a pyrazole derivative-solvation effects, reactivity analysis and MD simulations
Pyrazole is one the most promising nitrogen containing chemical groups with
pharmacological effects. The solvation effects, spectroscopic analysis and molecular …
pharmacological effects. The solvation effects, spectroscopic analysis and molecular …
DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and …
Two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB) are evaluated for their
solvent effects, wavefunction reactivity properties and different chemical descriptors by …
solvent effects, wavefunction reactivity properties and different chemical descriptors by …
Solvation effects, reactivity studies and molecular dynamics of two phosphonic acids–theoretical investigation
JS Al-Otaibi, Y Sheena Mary… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Cancer metastasis or the spread of cancer cells from main tumor to other parts of the body is
the most common cause of morbidity and mortality in cancer patients. Due to applications of …
the most common cause of morbidity and mortality in cancer patients. Due to applications of …