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http://dx.doi.org/10.1186/s13321-021-00491-6 | DOI Listing |
J Agric Food Chem
September 2025
State Key Laboratory of Green Pesticide, Center for R&D of Fine Chemicals of Guizhou University, Guiyang 550025, China.
Structurally unique halichonine B is promising for the design of pharmaceutical leads, while function-oriented optimization is unknown in agrochemical science. Our recent practical synthesis offers a great chance for the discovery of antimicrobial leads. "Linker plus replaceable substituents" is exerted, in which up to 9 unique linkers together with diverse substituents from a wide chemical space are investigated for optimization of the readily available drimanyl amine.
View Article and Find Full Text PDFFood Chem
June 2025
Brightseed, 201 Haskins Way, South San Francisco, CA 94080, United States of America. Electronic address:
This study provides a comprehensive metabolomic and lipidomic analysis of various almond varieties (Monterey, Nonpareil, Independence) and their pasteurized and non-pasteurized forms, identifying 530 phytochemicals (metabolites and lipids), including 17 bioactive substances, six of which were previously unreported in almonds. Using LC-MS and advanced data processing techniques, we explored the impact of pasteurization on almond composition, revealing alterations in fatty acid profiles and increases in polyphenols and flavonoids. Pasteurization was found to enhance oxidative stability while affecting nutrient content, notably increasing the oleic/linolenic ratio.
View Article and Find Full Text PDFPLoS One
September 2025
Bioinformatics Laboratory (BioLab), Noakhali, Bangladesh.
Colorectal cancer (CRC) poses a significant global health issue. It ranks as the third most common type of cancer and the second leading cause of cancer-related deaths. Among the molecular factors driving its progression, cyclin-dependent kinase 2 (CDK2) plays a key role.
View Article and Find Full Text PDFInt J Mol Sci
August 2025
Department of ChemInformatics, NovaMechanics Ltd., Nicosia 1070, Cyprus.
Plastic pollution is a growing global challenge, and traditional plastic waste management methods are proving inadequate in tackling the issue. Enzymatic biodegradation has emerged as a promising alternative or addition to plastic waste management due to its environmentally friendly profile. Polyethylene terephthalate (PET) is among the most widely used polymers in packaging, and recent research has identified several PET-degrading enzymes, such as TfCut2, PETase, and LCC, as promising candidates for biodegradation applications at the industrial level.
View Article and Find Full Text PDFXenobiotica
September 2025
School of Clinical Medicine, Jiangxi University of Chinese Medicine, Nanchang, Jiangxi, China.
Myclobutanil, a pesticide commonly employed in agricultural practices for fruits, vegetables, and crops, is capable of crossing the blood-brain barrier (BBB) and persisting in cerebrospinal fluid, posing significant risks to human health. Consequently, it is crucial to systematically explore the molecular toxicological mechanisms underlying its neurotoxic effects.This study employed a systems-level approach that integrated weighted gene co-expression network analysis (WGCNA) and protein-protein interaction (PPI) network construction, followed by molecular docking and molecular dynamics (MD) simulations for validation.
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