Recent advances in computational strategies for allosteric site prediction: Machine learning, molecular dynamics, and network-based approaches.

The landscape of allosteric drug discovery is undergoing a transformative shift, driven by the integration of three computational approaches: machine learning (ML), molecular dynamics (MD) simulations, and network theory. ML identifies potential allosteric sites from multidimensional biological datasets; MD simulations, empowered by enhanced sampling algorithms, reveal transient conformational states; and network analyses uncover communication pathways, further aiding in site identification. Their synergy enables rational allosteric modulator design.

Crocin facilitates peripheral nerve regeneration through modulation of the STAT3/Bcl-2/Beclin-1 signaling axis-mediated autophagic pathway.

Peripheral nerve injury (PNI) is notoriously difficult to repair due to impaired axonal regeneration and dysregulated inflammatory microenvironments. This study demonstrates that crocin facilitates peripheral nerve regeneration by modulating the STAT3/Bcl-2/Beclin-1 signaling axis, enhancing autophagy while suppressing NLRP3 inflammasome-mediated pyroptosis. In a rat model of sciatic nerve crush injury, crocin treatment improved axonal regrowth and ultrastructural remyelination, as evidenced by upregulated expression of β3-Tubulin, neurofilament-200 (NF200), and myelin basic protein (MBP), alongside significantly elevated sciatic functional index (SFI) scores, reduced muscle atrophy, and diminished collagen deposition.

Clinical implementation and outcome evaluation of dihydropyrimidine dehydrogenase (DPYD) pharmacogenomic testing for fluoropyrimidine dosing in a Canadian Provincial Healthcare center.

Background: 5-Fluorouracil (5-FU) and its pro-drug, capecitabine, are widely used to treat solid tumors. Patients with dihydropyrimidine dehydrogenase (DPYD) deficiency are at increased risk for severe treatment-related toxicity. This study reported the implementation of DPYD genotyping in clinical practice and assessed the impact of genotype-guided dosing on clinical outcomes.

Hierarchical hollow nanospheres of imine-based covalent organic frameworks with built-in Ag sites for fast-charging lithium metal batteries.

Lithium metal is deemed to be the ultimate anode material for high-energy-density and fast-charging lithium batteries. However, issues of dendritic deposition and frangible solid electrolyte interphases must be resolved for lithium metal anodes. Herein, a hybrid interfacial layer, hierarchical hollow nanospheres assembled from lithiophilic imine-based covalent organic frameworks and built-in Ag sites (Ag@ICOFs), has been applied to regulate the interfacial lithium ion flux and enhance the anode stability for effectively inhibiting dendrite formation.

Recent Progress in Nonanolides of Natural Origin: Structures, Synthesis, Biosynthesis, and Bioactivities.

Nonanolides, a diverse group of secondary metabolites with a unique 10-membered lactone subunit, are abundant in nature. To date, nonanolides have exhibited various biological activities, including cytotoxicity, phytotoxicity, antimalarial activity, antiosteoporosis, and antimicrobial activity. Previous literature has extensively reviewed nonanolides reported from 1975 to July 2011.