[HTML][HTML] Non covalent interactions and molecular docking studies on morphine compound

A Sagaama, N Issaoui, O Al-Dossary… - Journal of King Saud …, 2021 - Elsevier
Abstract The (5α, 6α)-7, 8-didehydro-4, 5-epoxy-17-methylmorphinan-3, 6-diol (morphine)
molecule has been studied using the density functional theory and molecular docking …

[HTML][HTML] Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

A Ramalingam, S Sambandam, M Medimagh… - Journal of King Saud …, 2021 - Elsevier
In this work, experimental spectroscopic and theoretical methods as quantum chemical
calculation were performed for 3-chloro-r (2), c (6)-bis (4-fluorophenyl)-3-methylpiperidin-4 …

Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1, 2-bis …

R Subramaniyan, R Ramarajan, A Ramalingam… - Journal of Molecular …, 2023 - Elsevier
The aim of this research is to synthesize symmetric azine using microwave irradiation. The
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …

Experimental and theoretical study of the sulfamic acid-urea deep eutectic solvent

AS Kazachenko, N Issaoui, M Medimagh… - Journal of Molecular …, 2022 - Elsevier
A sulfamic acid-urea mixture deep eutectic solvent has been intensively investigated in the
last few years as an agent for sulfating natural substances alternative to toxic complexes of …

Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds

HH Rasul, DM Mamad, YH Azeez, RA Omer… - Computational and …, 2023 - Elsevier
The DFT approach was used to do quantum chemical calculations of amino acids energy,
geometrical shape, and optoelectronic properties. The investigation of the optoelectronic …

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6 …

A Ramalingam, M Kuppusamy, S Sambandam… - Heliyon, 2022 - cell.com
Abstract Isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6-diphenyl-1, 2, 5, 6-tetrahydropyridine-3-
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …

Functionalized (–HCO,–OH,–NH2) Iridium-doped graphene (Ir@ Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations

H Louis, I Benjamin, AC Iloanya, CB Ubah… - Journal of Molecular …, 2023 - Elsevier
Delivery of piroxicam into the body has been associated with various health complications,
such as gastrointestinal problems, cardiovascular problems, renal problems, injection site …

Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2, 6-bis (4-fluorophenyl) piperidin-4-one: a …

A Ramalingam, AR Guerroudj, S Sambandam… - Journal of Molecular …, 2022 - Elsevier
This study included experimental analysis, FT-Raman, FT-IR, UV-Vis and NMR with
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …

Molecular engineering of D-π-A-type structures based on nitrobenzofurazan (NBD) derivatives for both organic solar cells and nonlinear optical response

B Abdelaziz, Z Mazouz, B Gassoumi… - Journal of Molecular …, 2024 - Elsevier
The electronic, photo-physical, and nonlinear optical (NLO) properties of small molecules
from nitrobenzofurazan (NBD) derivatives have been fine-tuned through the introduction of …

Synthesis, structural, third-order nonlinear optical properties and Hirshfeld surface analysis of 1-((E)-(4-chlorophenylimino) methyl) naphthalen-2-ol

M Neela, B Premalatha, P Punitha, TCS Girisun - Optik, 2023 - Elsevier
A Schiff base was synthesized via a slow evaporation approach using the condensation
reaction of substituted aniline and 2-hydroxy-1-naphthaldehyde. Single Crystal X-Ray …