Chemistry. 2026 Sep 14:e71694. doi: 10.1002/chem.71694. Online ahead of print. ABSTRACT Surprisingly, there are quite a few natural products that contain an isonitrile substituent as these groups enhance the activity and function of the natural product. Various enzymes in nature are involved in the biosynthesis of an isonitrile group in biomolecules. Thus, the mycobacterial Rv0097…

J Chem Inf Model. 2026 Sep 14;66(17):11305-11316. doi: 10.1021/acs.jcim.6c02380. ABSTRACT The detailed mechanism of halohydrin dehalogenase (HHDH)-catalyzed ring-expansion reaction between spiro-epoxides and the nucleophile OCN- to form spiro-oxazolidinones was investigated using molecular docking, molecular dynamics (MD) simulations, and quantum mechanics/molecular mechanics (QM/MM) calculations. Molecular docking and molecular mechanics/Poisson-Boltzmann surface area (MM-PBSA) results revealed that the…

J Chem Inf Model. 2026 Sep 14;66(17):11317-11329. doi: 10.1021/acs.jcim.6c02530. ABSTRACT Fub7 is a rare pyridoxal 5′-phosphate (PLP)-dependent enzyme that can subsequently catalyze the γ-elimination of O-acetyl-l-homoserine (OAH) and Michael addition with n-valeraldehyde (NVA) to synthesize 5-alkyl-pipecolic acid, which shows significant potential in synthetic chemistry. In this study, we constructed the computational models and performed MD…

Chembiochem. 2026 Sep 14;27(17):e70489. doi: 10.1002/cbic.70489. ABSTRACT Biocatalysis is becoming a strategic manufacturing capability at AstraZeneca, enabling selective transformations under milder conditions and with the potential to reduce waste and resource intensity relative to conventional routes. This review summarizes how AstraZeneca is embedding biocatalysis across the portfolio to support its long-term net-zero commitments. We describe…

Chembiochem. 2026 Sep 14;27(17):e70535. doi: 10.1002/cbic.70535. ABSTRACT In the hydrogenotrophic methanogens cultivated under nickel-sufficient standard medium (~5 µM Ni2+), two cytosolic [NiFe]-hydrogenases, F420-reducing hydrogenase (Frh) and heterodisulfide reductase (Hdr)-associating hydrogenase (Mvh), mainly provide electrons to the methanogenic pathway. In Methanothermobacter marburgensis under strictly nickel-limited conditions (< 50 nM Ni2+), which are encountered in certain natural…

Chembiochem. 2026 Sep 14;27(17):e70530. doi: 10.1002/cbic.70530. ABSTRACT Efficient enzymaticsynthesis of L-carnosine (L-Car) is often limited by competing hydrolysis and side reactions that reduce substrate utilization and product yield. In this study, a β-aminopeptidase (CbAP) from Caulobacter sp. was systematically engineered to enhance catalytic selectivity toward L-Car using β-alaninamide and L-histidine as substrates. Analysis of β-alaninamide-derived…

ACS Omega. 2026 Aug 27;11(35):52427-52438. doi: 10.1021/acsomega.5c11697. eCollection 2026 Sep 8. ABSTRACT Promiscuous enzymes catalyze multiple biochemical reactions, but predicting their substrate profiles remains challenging because annotations are incomplete, reliable negative labels are scarce, and enzyme-substrate relationships are inherently multilabel. Here, we present PreSEPM (Predictive Substrate Explorer for Promiscuous Enzymes), a sequence-only, closed-set framework that…

Bioact Mater. 2026 Aug 31;68:42-66. doi: 10.1016/j.bioactmat.2026.08.045. eCollection 2027 Feb. ABSTRACT RNA therapeutics provide a revolutionary means of treating a variety of diseases by precisely regulating gene expression and protein synthesis, with great medical significance. However, there are three key challenges to its clinical application: the inherent instability of RNA, the need for controlled regulation…

ACS Appl Mater Interfaces. 2026 Sep 14. doi: 10.1021/acsami.6c14068. Online ahead of print. ABSTRACT Controlling the conformation and orientation of enzymes at solid interfaces is a central challenge in the design of functional biohybrid materials, and the outcome depends sensitively on the chemistry and geometry of the enzyme-support interface. Here, a β-ketoester-functionalized keto-enamine covalent organic…

Gut. 2026 Sep 11:gutjnl-2026-338471. doi: 10.1136/gutjnl-2026-338471. Online ahead of print. ABSTRACT BACKGROUND: Liver cancer exhibits profound spatial and cellular heterogeneity, contributing to tumour progression, invasion and therapeutic resistance. Emerging evidence suggests that rare low-abundance malignant cell populations residing within discrete tissue niches influence these processes. However, their reliable detection and identification remain challenging due to…