[HTML][HTML] Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19 …
O Noureddine, N Issaoui, M Medimagh… - Journal of King Saud …, 2021 - Elsevier
Abstract Structure− activity relationships for hydroxychloroquine compound and its
derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives …
derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives …
[HTML][HTML] Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate
M Medimagh, N Issaoui, S Gatfaoui… - Journal of King Saud …, 2021 - Elsevier
In this paper, experimental and theoretical results of 2-(3, 4-dihydroxyphenyl) ethanaminium
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …
Spectroscopic, Computational (DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis …
TS Ganesan, N Elangovan, V Vanmathi… - Journal of the Indian …, 2022 - Elsevier
Abstract Infrared, 1 HNMR, 13 CNMR, and VU-Visible spectroscopy have been used to
characterize the novel 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) …
characterize the novel 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) …
Application of activated carbon functionalized with graphene oxide for efficient removal of COVID-19 treatment-related pharmaceuticals from water
EFD Januário, YJ Fachina, G Wernke, GMM Demiti… - Chemosphere, 2022 - Elsevier
Currently, the COVID-19 pandemic has been increasing the consumption of some drugs,
such as chloroquine (CQN) and dipyrone (DIP), which are continuously discharged into …
such as chloroquine (CQN) and dipyrone (DIP), which are continuously discharged into …
Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials
In view of the research-substantiated comparative efficiency of nontoxic and bioavailable
nanomaterials synergic with human systems for drug delivery, this work was aimed at …
nanomaterials synergic with human systems for drug delivery, this work was aimed at …
[HTML][HTML] Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative
O Noureddine, N Issaoui, S Gatfaoui… - Journal of King Saud …, 2021 - Elsevier
This work is devoted to investigating the molecular geometry, biological activities, electronic
and vibrational characteristics of 1-phenylpiperazin-1, 4-diium nitrate monohydrate (1PPNO …
and vibrational characteristics of 1-phenylpiperazin-1, 4-diium nitrate monohydrate (1PPNO …
Synthesis, structural, spectral, computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) …
A Kanagavalli, R Jayachitra, G Thilagavathi… - Journal of the Indian …, 2023 - Elsevier
The newly synthesized, characterized, and theoretically investigated Schiff base compound
(E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide …
(E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide …
Investigation on structural, spectroscopic, DFT, biological activity and molecular docking simulation of essential oil Gamma-Terpinene
A Zochedh, M Priya, A Shunmuganarayanan… - Journal of Molecular …, 2022 - Elsevier
Density functional theory (DFT) quantum chemical computations were used to explore the
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …
Molecular simulation of naringin combined with experimental elucidation–Pharmaceutical activity and Molecular docking against Breast cancer
A Zochedh, K Chandran, M Priya, AB Sultan… - Journal of Molecular …, 2023 - Elsevier
In this work, quantum chemical simulations based on density functional theory (DFT) were
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …
RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation
H Louis, GE Mathias, OJ Ikenyirimba… - The Journal of …, 2022 - ACS Publications
This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing
behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the …
behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the …