In this work, numerous novel 2-(p-ethyl/fluorophenyl)-5-[(p-substitutedphenyl)sulfonylamido]benzoxazole derivatives were designed, synthesized, and structurally characterized using H-NMR, C-NMR, mass spectroscopy, and elemental analysis approaches. The antimicrobial activity against several Gram (+) bacteria, Gram (-) bacteria, and fungal species was determined using the in vitro microdilution technique. A molecular docking analysis was performed on all produced compounds utilizing the S. aureus gyrase complex with ciprofloxacin and DNA. Two of the most effective compounds against S. aureus, N4 and N9, have binding energies of -8.7 kcal/mol and -8.6 kcal/mol, respectively, and their interactions have been demonstrated in 2D and 3D. Furthermore, utilizing the 6-311G(d,p) base set and DFT/B3LYP theory, MEP analysis, geometric optimization, and molecular reactivity analysis (HOMO-LUMO) of N4 and N9 were performed, and the results were presented. All compounds' theoretical ADMET profiles were computed as well. With all of this knowledge, this study could be a pioneer in the development of novel anti-S. aureus compounds.
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http://dx.doi.org/10.1002/cbdv.202402127 | DOI Listing |
Plant Mol Biol
January 2025
Department of Biological Sciences and Engineering, Indian Institute of Technology Gandhinagar, Palaj, Gujarat, 382355, India.
Ensuring species integrity and successful reproduction is pivotal for the survival of angiosperms. Members of Brassicaceae family employ a "lock and key" mechanism involving stigmatic (sRALFs) and pollen RALFs (pRALFs) binding to FERONIA, a Catharanthus roseus receptor-like kinase 1-like (CrRLK1L) receptor, to establish a prezygotic hybridization barrier. In the absence of compatible pRALFs, sRALFs bind to FERONIA, inducing a lock state for pollen tube penetration.
View Article and Find Full Text PDFSci Rep
January 2025
College of Basic Medicine, Shanxi University of Chinese Medicine, No. 121 DaXue Street, Jinzhong, 030619, China.
The anti-inflammatory effect of phellodendrine (PHE), derived from Phellodendri Chinensis Cortex, has been verified in previous studies. Major depressive disorder (MDD) is associated with immune dysregulation and inflammatory processes. This study aimed to explore the therapeutic effects of PHE on MDD through network pharmacology and experimental validation.
View Article and Find Full Text PDFNat Commun
January 2025
Department for NMR-based Structural Biology, Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany.
The pathological deposition of tau and amyloid-beta into insoluble amyloid fibrils are pathological hallmarks of Alzheimer's disease. Molecular chaperones are important cellular factors contributing to the regulation of tau misfolding and aggregation. Here we reveal an Hsp90-independent mechanism by which the co-chaperone p23 as well as a molecular complex formed by two co-chaperones, p23 and FKBP51, modulates tau aggregation.
View Article and Find Full Text PDFJ Microbiol Biotechnol
November 2024
Fatemah AlMalki, Biology Department, College of Science and Humanities- Al Quwaiiyah, Shaqra University, Al Quwaiiyah 19257, Saudi Arabia.
is a gram-negative, facultatively anaerobic bacterium typically found in the oropharynx and respiratory tract of humans. It is responsible for various infections, including head-and-neck infections, pericarditis, and abscesses of the deltoid, perirenal tissue, brain, and liver. Increasing antibiotic resistance requires urgent identification of novel drug targets to fight this bacterium.
View Article and Find Full Text PDFMedicine (Baltimore)
November 2024
Department of Orthopedics, Shaoxing Traditional Chinese Medicine Hospital, Shaoxing, Zhejiang, China.
Wufu Yin (WFY) exhibits significant clinical effectiveness in knee osteoarthritis (KOA) treatment, yet its therapeutic mechanisms are still unclear. This study aimed to explore the active ingredients and potential mechanism of WFY in the treatment of KOA. The network pharmacology-based approach was adopted to investigate the underlying mechanism of WFY in treating KOA.
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