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Harnessing the Power of Machine Learning Guided Discovery of NLRP3 Inhibitors Towards the Effective Treatment of Rheumatoid Arthritis.
Cells
December 2024
Department of Herbal Pharmacology, College of Korean Medicine, Gachon University, 1342 Seongnamdae-ro, Sujeong-gu, Seongnam-si 13120, Republic of Korea.
The NLRP3 inflammasome, plays a critical role in the pathogenesis of rheumatoid arthritis (RA) by activating inflammatory cytokines such as IL1β and IL18. Targeting NLRP3 has emerged as a promising therapeutic strategy for RA. In this study, a multidisciplinary approach combining machine learning, quantitative structure-activity relationship (QSAR) modeling, structure-activity landscape index (SALI), docking, molecular dynamics (MD), and molecular mechanics Poisson-Boltzmann surface area MM/PBSA assays was employed to identify novel NLRP3 inhibitors.
View Article and Find Full Text PDFMOF-derived Carbon-Based Materials for Energy-Related Applications.
Adv Mater
January 2025
State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing, 100029, China.
New carbon-based materials (CMs) are recommended as attractively active materials due to their diverse nanostructures and unique electron transport pathways, demonstrating great potential for highly efficient energy storage applications, electrocatalysis, and beyond. Among these newly reported CMs, metal-organic framework (MOF)-derived CMs have achieved impressive development momentum based on their high specific surface areas, tunable porosity, and flexible structural-functional integration. However, obstacles regarding the integrity of porous structures, the complexity of preparation processes, and the precise control of active components hinder the regulation of precise interface engineering in CMs.
View Article and Find Full Text PDFA Review on Branched-Chain Amino Acid Aminotransferase (BCAT) Inhibitors: Current Status, Challenges and Perspectives.
Curr Med Chem
January 2025
School of Pharmacy, China Pharmaceutical University, Nanjing, 211198, China.
Branched-chain amino acids (BCAAs) are essential amino acids for humans and play an indispensable role in many physiological and pathological processes. Branched-chain amino acid aminotransferase (BCAT) is a key enzyme that catalyzes the metabolism of BCAAs. BCAT is upregulated in many cancers and implicated in the development and progress of some other diseases, such as metabolic and neurological diseases; and therefore, targeting BCAT might be a potential therapeutic approach for these diseases.
View Article and Find Full Text PDFNonconventional Full-Color Luminescent Polyurethanes: Luminescence Mechanism at the Molecular Orbital Level.
ACS Mater Lett
January 2025
Department of Chemistry, Durham University, Durham, DH1 3LE, U.K.
The study of structure-activity relationships is a top priority in the development of nontraditional luminescent materials. In this work, nonconjugated polyurethanes (PUs) with full-color emission (red, green, and blue) are easily obtained by control of the diol monomer structure and the polymerization conditions. Selected diol monomers introduced single, double, or triple bond repeating units into the main chain of the PUs, in order to understand how unsaturated bonds and H-bonds affect their luminescence from a molecular orbital viewpoint.
View Article and Find Full Text PDFNeural structural alterations correlates of quadriceps muscle strength deficits in patients after anterior cruciate ligament reconstruction.
Asia Pac J Sports Med Arthrosc Rehabil Technol
January 2025
Department of Sports Medicine, Huashan Hospital, Fudan University, Shanghai, China.
Background: Persistent maladaptive changes of corticospinal tract (CST) and quadriceps strength deficits exist in patients with anterior cruciate ligament reconstruction (ACLR). This study aimed to investigate the relationships between the structural alterations of CST and quadriceps muscle strength deficits in patients with ACLR.
Methods: Twenty-nine participants who had undergone unilateral ACLR (29 males; age = 32.
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