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Herein, an innovative approach was proposed for detecting pyrethroids, which pose potential health risks due to their long accumulation in environmental media. To solve their on-site rapid detection, a fluorescence sensor was developed based on aniline-functionalized carbon dots (CDs) specifically designed to detect 3-phenoxybenzaldehyde (3-PBD), one of the primary metabolites resulting from the hydrolysis of pyrethroids. Through screening 13 substituted anilines, 2-chloro-1,4-phenylenediamine (CPDA) was confirmed to have the highest quenching efficiency. By employing CPDA, red, green, and blue-emitting CDs were synthesized. The as-fabricated CDs exhibited excellent selectivity and sensitivity to 3-PBD, displaying highly anti-interfering effects. The fluorescence structure-activity relationship of the CDs was simulated using time-dependent density functional theory calculations, evidencing the underlying mechanisms of specific binding between CDs and 3-PBD. By integrating smartphones with portable fluorescence detectors, we achieved the rapid and quantitative analysis of pyrethroids' residues in meat samples and natural waters. By employing zebrafish (Danio rerio) as an invertebrate model organism, the evaluation on the CDs' environmental safety revealed no significant toxicity to aquatic organisms. These findings demonstrate the feasibilities of these CDs for their widespread applications with both efficacy and safety in practical use.
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http://dx.doi.org/10.1016/j.jhazmat.2025.139469 | DOI Listing |
RSC Med Chem
August 2025
Department of Chemistry and Biochemistry, Baylor University, One Bear Place #97348, Waco, TX 76798-7348, United States of America.
A strategy for targeting tumor-associated hypoxia utilizes reductase enzyme-mediated cleavage to convert biologically inert prodrugs to their corresponding biologically active parent therapeutic agents selectively in areas of pronounced hypoxia. Small-molecule inhibitors of tubulin polymerization represent unique therapeutic agents for this approach, with the most promising functioning as both antiproliferative agents (cytotoxins) and as vascular disrupting agents (VDAs). VDAs selectively and effectively disrupt tumor-associated microvessels, which are typically fragile and chaotic in nature.
View Article and Find Full Text PDFChem Biol Drug Des
September 2025
School of Chemistry and Physics, University of KwaZulu-Natal, Durban, South Africa.
Molecular hybridization of isoniazid with hydrophobic aromatic moieties represents a promising strategy for the development of novel anti-tubercular therapeutics. In this study, a series of hybrid molecules (5a-i) was synthesized by linking isoniazid with aromatic sulfonate esters via a hydrazone bridge. Molecular docking studies revealed that these compounds interact effectively with the catalytic triad of the InhA enzyme (Y158, F149, and K165), suggesting their potential as InhA inhibitors.
View Article and Find Full Text PDFSAR QSAR Environ Res
August 2025
Center for Medical Artificial Intelligence, Shandong University of Traditional Chinese Medicine, Qingdao, China.
Phosphorylation plays an important role in the activity of CDK2 and inhibitor binding, but the corresponding molecular mechanism is still insufficiently known. To address this gap, the current study innovatively integrates molecular dynamics (MD) simulations, deep learning (DL) techniques, and free energy landscape (FEL) analysis to systematically explore the action mechanisms of two inhibitors (SCH and CYC) when CDK2 is in a phosphorylated state and bound state of CyclinE. With the help of MD trajectory-based DL, key functional domains such as the loops L3 loop and L7 are successfully identified.
View Article and Find Full Text PDFSAR QSAR Environ Res
August 2025
Structural Biology and Biocomputing Lab, Department of Bioinformatics, Alagappa University, Karaikudi, India.
, a causative agent of lymphatic filariasis, relies on its endosymbiont for survival. MurE ligase, a key enzyme in peptidoglycan biosynthesis, serves as a promising drug target for anti-filarial therapy. In this study, we employed a hierarchical virtual screening pipeline to identify phytochemical inhibitors targeting the MurE enzyme of the endosymbiont of (MurE).
View Article and Find Full Text PDFSAR QSAR Environ Res
August 2025
Center for Informational Biology, School of Life Science and Technology, University of Electronic Science and Technology of China (UESTC), Chengdu, China.
Peptide quantitative structure-activity relationship (pQSAR) has been widely used in the computational peptidology community to model, predict and explain the activity and function of bioactive peptides. Various amino acid descriptors (AADs) have been developed to characterize the residue building blocks of peptides at sequence level. However, a significant issue is that the total number of AAD-characterized descriptors is proportional to peptide length, thus causing inconsistency in the resulting descriptor vector matrix for a panel of length-varying peptide sequences (LVPSs), which cannot be engaged in pQSAR modelling.
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