Synthesis of Novel Ester Derivatives via Transesterification Catalyzed by NaF@CRA: Antiparasitic Activity Using Molecular Docking simulations

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141676 - 141676

Published: Feb. 1, 2025

Language: Английский

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Advancing photocatalytic activity through a green route: Bismuth ferrite@molybdenum trioxide heterostructure for sustainable water treatment

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138811 - 138811

Published: May 29, 2024

Photocatalysis has become increasingly pervasive in the chemical industry, profoundly impacting operational costs. However, an ideal photocatalyst must possess characteristics such as excellent reactivity, high selectivity, prolonged stability, low toxicity, and cost-effectiveness. Moreover, it should facilitate efficient separation of photo-generated charge carriers, thereby minimizing recombination rates. In pursuit advancing photocatalytic activity for sustainable water treatment, this investigation focused on synthesizing a groundbreaking photocatalyst, Bismuth Ferrite@Molybdenum trioxide heterostructure, using eco-friendly green chemistry technique with pomegranate extract. This approach aligns goal environmental sustainability represents novel contribution to field. Employing comprehensive approach, advanced characterization techniques XRD, SEM, FT-IR, UV-Vis were applied analyze material's structural, morphological, optical properties. According results, heterostructure demonstrates superior efficiency, heightened crystallinity, reduced rates during dye degradation treatment compared both individual photocatalysts. Notably, composite catalyst exhibits synergistic impact, outperforming BiFeO3 MoO3 SEM observations confirm successful integration rod-like cylindrical morphologies, highlighting strategic combination achieved through route. Furthermore, spectroscopy reveals key parameters, emphasizing narrow bandgap energy 2.74 eV refractive index 2.43 eV. The exceptional efficacy degrading dyes within visible spectrum, surpassing expectations 4-hour timeframe, highlights its efficiency precision. Remarkably, Rhodamine B (98%), Methyl Blue (96%), Orange (95%) underscore promising potential developed system effectively addressing pollutant challenges. addition findings highlighted above, is noteworthy that study first exploration use extract synthesis process underscores our commitment sustainability. choice type two semiconductor photocatalysts enhances electron-hole pair separation, leading more flow electrons holes resulting lower rates, thus contributing performance dyes.

Language: Английский

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Synthesis, antibacterial evaluation and in silico studies of novel 2-(benzo[d]thiazol-2-yl)-N-arylacetamides and their derivatives as potential DHFR inhibitors

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: Jan. 31, 2025

Language: Английский

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Eco-friendly Cu₂O/Cu nanoparticles encapsulated in cellulose acetate: A sustainable catalyst for 4-nitrophenol reduction and antibacterial applications

Journal of environmental chemical engineering, Journal Year: 2024, Volume and Issue: 13(1), P. 115077 - 115077

Published: Dec. 10, 2024

Language: Английский

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Synthesis, characterization and biological activity of schiff bases based on chitosan and acetyl acetophenone and 2-phenyl-2-acetophenone derivatives: Experimental and theoretical approach

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1326, P. 141079 - 141079

Published: Dec. 11, 2024

Language: Английский

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Unveiling Quorum Sensing Mechanisms: Computational Docking and Dynamics of Bacterial Receptors and Ligands

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1323, P. 140730 - 140730

Published: Nov. 13, 2024

Language: Английский

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Efficient Synthesis and In-Silico Studies of Pyrano[3,2-C]Pyrones Based Glycohybrids

Published: Jan. 1, 2024

This work is comprising of designing, efficient synthesis and molecular docking studies pyrano[3,2-c]pyrones based glycohybrids. Condensation 4-hydroxycoumarin derivatives 4-hydroxy-6-methyl-2H-pyran-2-ones with various enantiopure 2,3-dideoxy-α, β-unsaturated carbohydrate enals using organo-catalyst L-proline in EtOAc at room temperature to generate diverse 3,4,6-tri-O-acetyl-D-glucal derived acetyl-protected glycohybrids shows very high diastereoselectivity. However, poor selectivity was observed α,β-unsaturated obtained from 3,4,6-tri-O-acetyl-D-galactal. The in-silico investigations show the significant binding activity selected compounds active site HCK protein (PDB: 1QCF) better score -7.13 kcal/mol as compared co-crystallized ligand PP1 (-6.77 kcal/mol). Additionally, MM/GBSA calculated Prime module determine energy ligands. Selected showed maximum affinity -74.18 (-70.40 ADMET screening these predicts low toxicity metabolic profile synthesized inside body.

Language: Английский

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Efficient synthesis and in-silico studies of pyrano[3,2-c]pyrones based glycohybrids

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1317, P. 139003 - 139003

Published: June 14, 2024

Language: Английский

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Discovery of novel pyrrolo[2,3-d]pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies

SAR and QSAR in environmental research, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 33

Published: Nov. 28, 2024

CDK/Cyclins are dysregulated in several human cancers. Recent studies showed inhibition of CDK4/6 was responsible for controlling cell cycle progression and cancer growth. In the present study, atom-based field-based 3D-QSAR, virtual screening, molecular docking dynamics were done development novel pyrrolo[2,3-d]pyrimidine (P2P) derivatives as anticancer agents. The developed models good

Language: Английский

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