Deciphering the Cytotoxic and Antioxidant Potential of 3,5-Disubstituted Isoxazole-linked Benzimidazolone Derivatives DOI
Mohamed Adardour, Soufiane Drioua,

Marouane Ait Lahcen

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1320, P. 139683 - 139683

Published: Aug. 17, 2024

Language: Английский

Synthesis, characterization, mechanistic study, in-vitro and in-silico evaluation of antibacterial and antioxidant activities of novel pyrazole-pyrazoline hybrid systems DOI

Najoua Barghady,

Mohammed Chalkha, Imane Yamari

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1309, P. 138087 - 138087

Published: March 18, 2024

Language: Английский

Citations

9
Efficient Synthesis, Structural Characterization, Antibacterial Assessment, ADME-Tox Analysis, Molecular Docking and Molecular Dynamics Simulations of New Functionalized Isoxazoles DOI Creative Commons

Aziz Arzine,

Hanine Hadni, Khalid Boujdi

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(14), P. 3366 - 3366

Published: July 17, 2024

This work describes the synthesis, characterization, and in vitro silico evaluation of biological activity new functionalized isoxazole derivatives. The structures all compounds were analyzed by IR NMR spectroscopy. 4c 4f further confirmed single crystal X-ray their compositions unambiguously determined mass spectrometry (MS). antibacterial effect isoxazoles was assessed against Escherichia coli, Bacillus subtilis, Staphylococcusaureus bacterial strains. Isoxazole 4a showed significant E. coli B. subtilis compared to reference antibiotic drugs while 4d also exhibited some effects. molecular docking results indicate that synthesized exhibit strong interactions with target proteins. Specifically, displayed a better affinity for S. aureus, comparison drugs. dynamics simulations performed on strongly support stability ligand–receptor complex when interacting active sites proteins from subtilis. Lastly, Absorption, Distribution, Metabolism, Excretion Toxicity Analysis (ADME-Tox) reveal molecules have promising pharmacokinetic properties, suggesting favorable druglike properties potential therapeutic agents.

Language: Английский

Citations

9
Synthesis, antifungal evaluation, two‐dimensional quantitative structure–activity relationship and molecular docking studies of isoxazole derivatives as potential fungicides DOI

Kailashpati Tripathi,

Parshant Kaushik, Dinesh Kumar Yadav

et al.

Pest Management Science, Journal Year: 2024, Volume and Issue: unknown

Published: May 1, 2024

Sheath blight and bakanae disease, prominent among emerging rice ailments, exert a profound impact on productivity, causing severe impediments to crop yield. Excessive use of older fungicides may lead the development resistance in pathogen. Indeed, pressing immediate need exists for novel, low-toxicity highly selective that can effectively combat resistant fungal strains.

Language: Английский

Citations

4
An investigation of the adsorption of Congo red dye on two naturally occurring adsorbents Hydroxyapatite and Bentonite: An Experimental Analysis, DFT calculations, and Monte Carlo simulation DOI Creative Commons
Ayoub Grouli, Anas Chraka, Yahya Bachra

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(21), P. e39884 - e39884

Published: Nov. 1, 2024

Congo Red (CR) dye is classified as a toxic and carcinogenic substance, posing significant health environmental risks. To address this issue, the adsorption efficiency of CR on natural bentonite hydroxyapatite (HA) was systematically studied. The adsorbents were successfully characterized by XRD, FTIR, SEM analysis. Optimization through Box-Behnken method identified optimal conditions (pH = 6.5, initial concentration 150 mg/L, adsorbent mass 1.5 g/L), resulting in maximum removal 95 % for HA 84 bentonite. 2.6.2. Monte Carlo (MC) simulations provided insights into spontaneous favorable behavior, particularly under acidic conditions, driven van der Waals interactions. Kinetic studies revealed that followed pseudo-second-order model (R

Language: Английский

Citations

4
Advances in isoxazole chemistry and their role in drug discovery DOI Creative Commons
Glanish Jude Martis, Santosh L. Gaonkar

RSC Advances, Journal Year: 2025, Volume and Issue: 15(11), P. 8213 - 8243

Published: Jan. 1, 2025

Recent advances in synthetic strategies of isoxazoles and their role medicinal chemistry.

Language: Английский

Citations

0
In silico exploration of Aloe Vera leaf compounds as dual AChE and BChE inhibitors for Alzheimer’s disease therapy DOI Creative Commons

Meriem Khedraoui,

Fatima Zahra Guerguer,

El Mehdi Karim

et al.

Current Pharmaceutical Analysis, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

Citations

0
Design, synthesis, and biological evaluation of Schiff-Base Isoxazole hybrids: Exploring novel antimicrobial agents DOI
Anjali Rani,

Javed Khan,

M. Aslam

et al.

Bioorganic Chemistry, Journal Year: 2025, Volume and Issue: 159, P. 108428 - 108428

Published: April 2, 2025

Language: Английский

Citations

0
Synthesis, DFT investigation, molecular docking, drug-likeness and molecular dynamic analysis of new quinoxaline-based pyrazoline derivatives DOI
Ghazwan Ali Salman, Dhafer S. Zinad, Anas Alkhouri

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142405 - 142405

Published: April 1, 2025

Language: Английский

Citations

0
Insights into the inhibitory potential of novel hydrazinyl thiazole-linked indenoquinoxaline against alpha-amylase: a comprehensive QSAR, pharmacokinetic, and molecular modeling study DOI
Oussama Abchır, Imane Yamari, Amneh Shtaiwi

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 18

Published: Feb. 2, 2024

The rising prevalence of diabetes necessitates the development novel drugs, especially given side effects associated with current medications like Acarbose and Voglibose. A series 36 Hydrazinyl thiazole-linked indenoquinoxaline derivatives notable activity against alpha-amylase were studied. To create a molecular model predicting activity, QSAR study was performed on these compounds. Molecular descriptors calculated using Chem3D Gaussian software then correlated their IC50 biological activities to form dataset. This data refined PCA modeled MLR. model's performance statistically verified (R2 =0.800; Radj2 = 0.767; Rcv2 0.651) its applicability domain defined. It predicted possess high predictive power (Rtest2 0.872). Based this, new compounds proposed, developed model. Additionally, binding ability target studied through docking dynamics. Their pharmacokinetics also evaluated ADMET predictions. Two designed named AE AB emerged as particularly promising, displaying properties that suggest substantial therapeutic potential they can stable complexes into pocket enzyme.

Language: Английский

Citations

2
Michael addition of ethyl acetoacetate on dibenzylideneacetone derivatives: Synthesis, spectroscopy, antimicrobial and in silico studies DOI
Ayoub Mouhib, Bouchra Es-Sounni,

Mustapha Laghmari

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139790 - 139790

Published: Aug. 24, 2024

Language: Английский

Citations

1