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In vitro metabolism of seven arolyl-derived fentanyl-type new psychoactive substances.
Arch Toxicol
January 2025
School of Chemistry and Chemical Engineering, Guangxi University, Nanning, Guangxi, 530004, People's Republic of China.
Over the past decade, fentanyl-type new psychoactive substances (F-NPS) have emerged as the most representative synthetic opioids in third-generation drugs. These substances are characterized by their "low" fatal dose and parent drug levels in biological matrices, "fast" rates of derivatization and metabolism, and "many" derivatization sites and analogs. The low levels of parent fentanyl NPS in biological matrices complicate their detection, necessitating the use of characteristic metabolites as biomarkers for forensic analysis.
View Article and Find Full Text PDFStructure-based development of N-Arylindole derivatives as Pks13 inhibitors against Mycobacterium tuberculosis.
Eur J Med Chem
February 2025
Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, 3663 North Zhongshan Road, Shanghai, 200062, China. Electronic address:
Targeting the biosynthetic pathway of mycolic acid is highly attractive to researchers in the field of novel anti-tubercular drug development. Pks13-TE is an essential catalytic component in the last assembling step of mycolic acid, and the co-crystal structures of the Pks13-TE-inhibitor complex provide insight into ligand recognition. Based on a structure-guided strategy, N-aryl indole derivatives were designed, synthesized, and evaluated for their antitubercular activities.
View Article and Find Full Text PDFAn Ultra-Fast Green UHPLC-MS/MS Method for Assessing the In Vitro Metabolic Stability of Dovitinib: In Silico Study for Absorption, Distribution, Metabolism, Excretion, Metabolic Lability, and DEREK Alerts.
Medicina (Kaunas)
October 2024
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Article Synopsis
- Dovitinib (DVB) is a newly FDA-approved oral medication aimed at treating advanced juvenile solid tumors like osteosarcoma and has received permission for clinical trials by Oncoheroes as of September 2023.
- A novel ultra-high-performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) method was developed to measure DVB levels in human liver microsomes, adhering to FDA bioanalytical validation standards.
- The method demonstrated good accuracy, with inter-day precision ranging from -0.56% to 9.33% and intra-day precision from 0.28% to 7.28%, alongside a low limit of quantification of 1 ng/mL, confirming its ecological sustainability and
Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome P450 2B4.
Protein Sci
October 2024
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany.
Cytochrome P450 2B4 (CYP 2B4) is one of the best-characterized CYPs and serves as a key model system for understanding the mechanisms of microsomal class II CYPs, which metabolize most known drugs. The highly flexible nature of CYP 2B4 is apparent from crystal structures that show the active site with either a wide open or a closed heme binding cavity. Here, we investigated the conformational ensemble of the full-length CYP 2B4 in a phospholipid bilayer, using multiresolution molecular dynamics (MD) simulations.
View Article and Find Full Text PDFDiscovery of novel arylpyridine derivatives for motile ciliogenesis.
Eur J Med Chem
November 2024
Department of Chemistry, Gwangju Institute of Science and Technology, Gwangju, 61005, Republic of Korea; JD Bioscience, 208 Cheomdan-dwagiro, Buk-gu, Gwangju, 61005, Republic of Korea. Electronic address:
Motile cilia are crucial for maintaining healthy bodily functions by facilitating fluid transport and removing foreign substances or debris from the body. The dysfunction of motile cilia leads to ciliopathy. In particular, damage to the motile cilia of the airways can cause or worsen respiratory disease, making it an attractive target for therapeutic interventions.
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