Green synthesis, characterization, anti-cancer and antimicrobial activity of AuNPs extracted from Euphorbia antiquorum stem and flower: Experimental and theoretical calculations

Journal of Drug Delivery Science and Technology, Journal Year: 2024, Volume and Issue: 95, P. 105583 - 105583

Published: March 13, 2024

Language: Английский

---

QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100570 - 100570

Published: March 13, 2024

Clioquinol is an antifungal medication that used to treat skin diseases such as dermatitis, foot inflammation, sports itch, and ringworm The electron localization delocalization indices in position space are further quantum chemical instruments commonly utilized understand complex bonding conditions molecules solids. LOL carried out it's the three-dimensional function of kinetic energy density, its interpretation based on fact small region. Fukui functions descriptors can be explain how systems react movement. Molecular docking determines ligand binding affinity with protein receptors by utilizing atomic-level coordination processes molecular interactions occur between them. A study was for Human Estrogen Receptors Cloquinol. Through properties molecules, behavior analyzed using Dynamics. Absorption, Distribution, Metabolism, Excretion, Toxicity chemicals a crucial components discovery development novel medications. good drug candidate should exhibit right therapeutic dose, ADMET properties, adequate efficacy against target.

Language: Английский

---

A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141527 - 141527

Published: Jan. 1, 2025

Language: Английский

---

Synthesis, antiproliferative, antibacterial activity of acridone derivatives: Experimental and theoretical calculations

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1316, P. 138841 - 138841

Published: June 7, 2024

Language: Английский

---

Non-covalent interactions, reactivity analysis, electronic transition, NLO by quantum computational approach, molecular docking, and molecular dynamics studies of 2-Hydroxy-4-hydrazinopyrimidine as an anticancer agent

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1337, P. 142234 - 142234

Published: April 8, 2025

Language: Английский

---

Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1236, P. 114604 - 114604

Published: April 16, 2024

Language: Английский

---

Synthesis, Experimental and theoretical spectra, electronic, and medicinal properties of 3-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1,2,4-triazole

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139466 - 139466

Published: July 29, 2024

Language: Английский

---

Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline

Results in Chemistry, Journal Year: 2024, Volume and Issue: 11, P. 101815 - 101815

Published: Sept. 23, 2024

Language: Английский

---

Non-Covalent Interactions, Reactivity Analysis, Electronic Transition, Nlo by Quantum Computational Approach, and Molecular Docking Studies Of 2-Hydroxy-4-Hydrazinopyrimidine

Published: Jan. 1, 2024

Language: Английский

---

FT-IR, UV-Vis, Density Functional Theory and Molecular Docking Studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139600 - 139600

Published: Aug. 17, 2024

Language: Английский

---