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COX-2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning-Based Virtual Screening Workflow.
J Comput Chem
January 2025
Pharmaceutical Chemistry Research Laboratory 1, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India.
Cyclooxygenase-2 (COX-2) is an enzyme that plays a crucial role in inflammation by converting arachidonic acid into prostaglandins. The overexpression of enzyme is associated with conditions such as cancer, arthritis, and Alzheimer's disease (AD), where it contributes to neuroinflammation. In silico virtual screening is pivotal in early-stage drug discovery; however, the absence of coding or machine learning expertise can impede the development of reliable computational models capable of accurately predicting inhibitor compounds based on their chemical structure.
View Article and Find Full Text PDFExploration of novel triazolo-thiadiazine hybrids of deferasirox as multi-target-directed anti-neuroinflammatory agents with structure-activity relationship (SAR): a new treatment opportunity for Alzheimer's disease.
RSC Adv
January 2025
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus 22060 Pakistan +92334517999 +923005316570.
It is believed that inflammation influences several physiological processes, including the function of the central nervous system. Moreover, the impairment of lipid mechanisms/pathways is associated with neurodegenerative disorders and onset of Alzheimer's disease (AD). AD is a chronic neurodegenerative disease representing the major cause of dementia worldwide.
View Article and Find Full Text PDFNovel Cinnamic Acid Derivatives Containing Naproxen as NLRP3 Inhibitors: Synthesis and Evaluation of Their Biological Activity.
Chem Biodivers
December 2024
School of Pharmacy and Food Engineering, Wuyi University, Jiangmen, China.
Long-term use of naproxen can lead to serious side effects. Inspired by the biological activity of cinnamic acid, a series of cinnamic acid derivatives containing naproxen were designed and synthesized, and their anti-inflammatory activities and mechanisms were explored in vitro. Our results indicated that all of naproxen derivatives showed more significant inhibition against lipopolysaccharide (LPS)-induced nitric oxide (NO) production and had a lower degree of cytotoxicity than that of naproxen.
View Article and Find Full Text PDFFirst-principles simulations of the fluorescence modulation of a COX-2-specific fluorogenic probe upon protein dimerization for cancer discrimination.
Protein Sci
January 2025
Departament de Química, Universitat Autònoma de Barcelona, Barcelona, Spain.
Cyclooxygenase-2 (COX-2) plays a crucial role in inflammation and has been implicated in cancer development. Understanding the behavior of COX-2 in different cellular contexts is essential for developing targeted therapeutic strategies. In this study, we investigate the fluorescence spectrum of a fluorogenic probe, NANQ-IMC6, when bound to the active site of human COX-2 in both its monomeric and homodimeric forms.
View Article and Find Full Text PDFXuanhong Dingchuan Tang suppresses bronchial asthma inflammation via the microRNA-107-3p/PTGS2/MAPK axis.
Funct Integr Genomics
December 2024
Department of Pediatrics and Department of Integrative Medicine on Pediatric, The First Hospital Affiliated Yunnan University of Chinese Medicine, 120 Guanghua Road, Kunming, Yunnan, 650021, China.
This study aimed to investigate the mechanism of Xuanhong Dingchuan Tang (XHDCT) in delaying bronchial asthma inflammation via the microRNA (miR)-107-3p/prostaglandin endoperoxide synthase 2 (PTGS2)/mitogen-activated protein kinase (MAPK) axis. Based on the network pharmacological analysis, XHDCT chemical constituents and targets of each chemical constituent were screened through the TCMSP database, and differential-expressed genes of bronchial asthma were obtained from the GEO database, which were intersected to get XHDCT potential anti-inflammatory targets. The key anti-inflammatory targets of XHDCT were acquired by protein-protein interaction (PPI) analysis of the candidate targets.
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