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Quantitative Evaluation of Multiple Treatment Regimens for Treatment-Resistant Depression.
Int J Neuropsychopharmacol
January 2025
Center for Drug Clinical Research, Shanghai University of Traditional Chinese Medicine, No.1200 Cailun Road, Shanghai 201203, China.
Objective: This study aims to quantitatively evaluate the efficacy and safety of various treatment regimens for treatment-resistant depression (TRD) across oral, intravenous, and intranasal routes to inform clinical guidelines.
Methods: A systematic review identified randomized controlled trials on TRD, with efficacy measured by changes in the Montgomery-Åsberg Depression Rating Scale (MADRS). We developed pharmacodynamic and covariate models for different administration routes, using Monte Carlo simulations to estimate efficacy distribution.
Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking.
J Chem Theory Comput
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Molecular docking is a crucial technique for elucidating protein-ligand interactions. Machine learning-based docking methods offer promising advantages over traditional approaches, with significant potential for further development. However, many current machine learning-based methods face challenges in ensuring the physical plausibility of generated docking poses.
View Article and Find Full Text PDFA Noncatalytic Cysteine Residue Modulates Cobalamin Reactivity in the Human B Processing Enzyme CblC.
Biochemistry
January 2025
Laboratory of Clinical Biochemistry and Metabolism, Department of General Pediatrics, Adolescent Medicine and Neonatology, Faculty of Medicine, Medical Center, University of Freiburg, Freiburg im Breisgau 79106, Germany.
Human CblC catalyzes the indispensable processing of dietary vitamin B by the removal of its β-axial ligand and an either one- or two-electron reduction of its cobalt center to yield cob(II)alamin and cob(I)alamin, respectively. Human CblC possesses five cysteine residues of an unknown function. We hypothesized that Cys149, conserved in mammals, tunes the CblC reactivity.
View Article and Find Full Text PDFSurface Fluorination of Silicone Rubber with Enhanced Stain Resistance and Slip Properties.
ACS Appl Mater Interfaces
January 2025
State Key Laboratory of Polymer Materials Engineering, College of Polymer Science and Engineering, Sichuan University, Chengdu, Sichuan 610065, P.R. China.
Silicone rubber (SR) holds significant potential for everyday wearable devices due to its inherent sweat resistance and flexibility. However, its broader applicability is constrained by poor oil resistance and a suboptimal slip performance. In this study, we developed an SR with durable oil resistance and enhanced slip properties by forming a covalently bonded barrier layer on its surface through a one-step in situ fluorination reaction using F/N.
View Article and Find Full Text PDFFrustrated Lewis Pair Meets Polyhedral Oligomeric Silsesquioxane: Water-Tolerant Hybrid Porous Networks for Robust, Efficient, and Recyclable CO Catalysis.
ACS Appl Mater Interfaces
January 2025
State Key Laboratory of Molecular Engineering of Polymers, Fudan University, Shanghai 200433, China.
Frustrated Lewis pair chemistry (FLP) occupy a crucial position in nonmetal-mediated catalysis, especially toward activation of inert gas molecules. Yet, one formidable issue of homogeneous FLP catalysts is their instability on preservation and recycling. Here we contribute a general solution that marries the polyhedral oligomeric silsesquioxane (POSS) with a structurally specific frustrated Lewis acid to fabricate porous polymer networks, which can form water-insensitive heterogeneous FLP catalysts upon employing Lewis base substrates.
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