New Acetophenone Scaffolds: Synthesis, Antifungal Activities, Biocompatibility, Molecular Docking, ADMET Analysis, and Dynamic Simulations DOI
Ghada G. El‐Bana, Basma T. Abd-Elhalim,

Ahmed F. El‐Sayed

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140452 - 140452

Published: Oct. 1, 2024

Language: Английский

Unveiling the Cyclopropyl Appended Acyl Thiourea Derivatives as Antimicrobial, α-Amylase and Proteinase K Inhibitors: Design, Synthesis, Biological Evaluation, Molecular Docking, DFT and ADMET Studies DOI

H. Fahrul Zaman,

Aamer Saeed, Hammad Ismail

et al.

Archives of Biochemistry and Biophysics, Journal Year: 2025, Volume and Issue: unknown, P. 110304 - 110304

Published: Jan. 1, 2025

Language: Английский

Citations

3
The first example of white-light emission based on pyrimido[4′,5′:4,5]thieno[2,3-d]pyrimidine moiety: Synthesis, photophysical, and antimicrobial studies DOI
Mohammed E. Sayed, Mohamed A. M. Gad‐Elkareem,

Esam A. Ishak

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: 333, P. 125897 - 125897

Published: Feb. 12, 2025

Language: Английский

Citations

0
Potential Antimicrobial properties of cytosine β-D-riboside derivatives through molecular dynamics and molecular docking exploration with bacterial and fungal proteins DOI Creative Commons
Sarkar M. A. Kawsar,

Rahnuma Tabassum,

Nasrin Sultana Munia

et al.

Aspects of Molecular Medicine, Journal Year: 2025, Volume and Issue: unknown, P. 100077 - 100077

Published: March 1, 2025

Language: Английский

Citations

0
Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect DOI Creative Commons
Tian-Wang Zhu,

Yu Zheng,

Ruixin Li

et al.

PLoS ONE, Journal Year: 2025, Volume and Issue: 20(3), P. e0319686 - e0319686

Published: March 25, 2025

Osteoarthritis is an extremely common disease. However, it lacks effective nonsurgical treatments. Molecular docking has been widely used in drug discovery. no studies focus on screening anti-osteoarthritis compounds using molecular docking. This study aimed to screen potential and validate their effect. dockings between 51 inhibiting the MAPK NFκB pathways but have not treat osteoarthritis 5 core human proteins were performed. Corilagin, Apigetrin, Protopine, 5-methoxyflavone, 7,3’,4’-trihydroxyisoflavone selected. The drug-likeness, pharmacokinetics, bioactivity, toxicity of selected analyzed. cytotoxicity effect tested mouse chondrocytes. found that based can be compounds, providing a perspective discovery through pathway-based screening. ERK2, JNK2, p38 showed similar binding sites commonly interacting with compounds. theoretical largely consistent empirical Additionally, strong considered for future test animal models, explore mechanisms, improve solubility.

Language: Английский

Citations

0
Discovery of novel 1,2,3-Triazole hybrids derivatives as vasorelaxant agents: Molecular structure, Hirshfield surface, in-vivo and in-silico investigation by molecular docking simulation DOI

Yassine Rhazi,

Ismail Bouadid,

Asmae Nakkabi

et al.

European Journal of Medicinal Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 117515 - 117515

Published: March 1, 2025

Language: Английский

Citations

0
Bioactivity of novel isoxazole-fused heterocycles: comprehensive antimicrobial, antioxidant activities, SwissADME predictions, molecular docking, and DFT analysis DOI Creative Commons

Mohamed Ahmed Mahmoud Abdel Reheim,

Moaz M. Abdou,

M. S. A. El‐Gaby

et al.

Molecular Diversity, Journal Year: 2025, Volume and Issue: unknown

Published: April 17, 2025

Abstract Among the foremost goals for organic chemists is to discover novel approaches synthesis of a particular heterocyclic and its design. Our approach focused on vital precursor 4-acetyl-3-phenylisoxazol-5(4 H )-one 3 , as this molecule has an endocyclic carbonyl function in position 5 adjacent substituted acetyl at site 4. Therefore, compound was crucial component many types fused isoxazole. The investigators provide straightforward isoxazole from following categories: pyrano[3,2- d ]isoxazole 4 & 6 isochromeno[4,3- isoxazolo[4',5':5,6]pyrano[3,4- c ]pyridine 7 thieno[3',4':4,5]pyrano [3,2- 8 pyrazolo[4,3- 10a,b 11a,b isoxazolo[4,5- ]pyridazine derivatives 14a,b . target compounds their structures were supported by results 1 H-NMR, IR mass spectroscopy. Molecular docking studies highlighted strong binding affinities bacterial enzymes cell wall synthesis, while DFT calculations provided deep insights into electronic properties stability. Additionally, antioxidant potential assessed using DPPH ABTS assays, showing impressive concentration-dependent activity. Addressing critical issue antibiotic resistance, especially due β-lactamases, molecular affirmed high propensity these with essential β-lactamase proteins (PDB: 1CK3, 6MU9, 6W2Z). These findings underscore promise isoxazoline powerful antimicrobial agents, paving way further development combating resistance oxidative stress.

Language: Английский

Citations

0
In Silico Structural Study, Design and Efficacy Evaluation of Fluoro Isoxazolidine Derivatives as Potential Antibacterial Agents DOI
Rachid Boutiddar, Khalid Abbiche, Soukayna Baammi

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: April 24, 2025

Language: Английский

Citations

0
Design, synthesis, characterization, and theoretical calculations, along with in silico and in vitro antimicrobial proprieties of new isoxazole-amide conjugates DOI Creative Commons

Najoua Barghady,

Soumia Ait Assou, Mohammed Er-rajy

et al.

Open Chemistry, Journal Year: 2024, Volume and Issue: 22(1)

Published: Jan. 1, 2024

Abstract Functionalized isoxazoles provide valuable structural motifs, opening up a wide range of uses in the medicinal, pharmacological, and pharmaceutical fields. Within this scope, an efficient approach has been adopted to synthesize novel series functionalized isoxazole derivatives, starting from aza-aurone, providing reproducible access desired excellent yields. All synthesized compounds were structurally elucidated through use various spectroscopic techniques mass spectrometry. The derivatives generated screened for their antimicrobial potential against fungus Candida albicans as well three bacterial strains. results show that almost all tested found be significantly potent C. . also computed using Gaussian software package with 6-31++G(d,p) basis set at B3LYP, HF, M062X levels, chemical activities compared. Moreover, molecular docking studies performed receptor. suggest newly exhibit scores ranging −10.29 −15.08 kcal/mol, revealing high affinity target enzyme ( 5V5Z ). Lastly, drug similarity ADMET (absorption, distribution, metabolism, excretion, toxicity) properties assessments indicate have favorable absorption, metabolism associated proven lack toxicity.

Language: Английский

Citations

1
New Acetophenone Scaffolds: Synthesis, Antifungal Activities, Biocompatibility, Molecular Docking, ADMET Analysis, and Dynamic Simulations DOI
Ghada G. El‐Bana, Basma T. Abd-Elhalim,

Ahmed F. El‐Sayed

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140452 - 140452

Published: Oct. 1, 2024

Language: Английский

Citations

0