ChemBang: Expanding the Chemical Space Around Small Molecules
Schematic diagram of the underlying concepts behind ChemBang and the molecular generation process from a seed molecular structure by applying the three main categories of chemical transformations, namely, interchange of small substituents, replacement of ring systems, and scaffold enlargement by additional ring systems.
Diana Montes‐Grajales +3 more
wiley +1 more source
Stereoselective Total Synthesis of (+)-Giganin and Its C10 Epimer by Using Late-Stage LithiationBorylation Methodology [PDF]
Alali +55 more
core +3 more sources
Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications
Bifenthrin is a pyrethroid insecticide with two stereogenic centers, generating four stereoisomers with distinct physicochemical and electronic properties. A combined crystallographic and density functional theory study, supported by Hirshfeld surface, quantum theory of atoms in molecules, natural bond orbital, and reactivity descriptor analyses ...
Nayara C. M. Santos +7 more
wiley +1 more source
An Unusual Ring Pattern in the Rosβ Lanthipeptide of the Two-Component Lantibiotic Roseocin. [PDF]
Desormeaux EK +4 more
europepmc +1 more source
Abstract Acyl‐CoA thioesterases hydrolyse thioester bonds to release free fatty acyl chains and coenzyme A (CoA), thereby regulating lipid metabolism, signaling, and membrane homeostasis. Here, we present the structural and functional characterization of the Paal‐like thioesterase SAV0944 (SaPaaI) from Staphylococcus aureus.
Yogesh Khandokar +5 more
wiley +1 more source
Total Synthesis and Complete Stereochemical Assignment of the Marine Bromotriterpenoid (+)-Callicladol through a Combined Approach Using Model Syntheses and Nuclear Magnetic Resonance Calculations. [PDF]
Nishikibe K +5 more
europepmc +1 more source
Substrate selectivity of human histidine methyltransferase METTL9
Abstract Methylation of histidine residues in zinc transporters by histidine methyltransferase METTL9 plays an important role in modulating their metal‐binding properties. Here, we report synthetic, enzymatic, and computational studies on human METTL9‐catalyzed Nπ‐methylation of His375 in zinc transporter SLC39A5‐derived peptides in which the histidine
Sadaf Ahmad +7 more
wiley +1 more source
Stereochemistry-aware string-based molecular generation. [PDF]
Tom G +4 more
europepmc +1 more source
The Curious Case of CysE: Diversity and Distribution of Serine Acetyltransferases in Bacteria
ABSTRACT Serine acetyltransferase (CysE) is a member of the left‐handed β‐helix family of acetyltransferases that catalyze the rate limiting step in de novo cysteine biosynthesis. There are two isoforms of CysE that differ in length, with the shorter isoform lacking approximately 76 amino acids at the N‐terminus of the protein from the serine ...
Keely E. A. Oldham +3 more
wiley +1 more source
Design, Scalable Synthesis, and Characterization of Poly(Oligourethane Methacrylate)s Bottlebrushes with Discrete, Sequence-Defined, and Stereocontrolled Side-Chains. [PDF]
Mbizana S +5 more
europepmc +1 more source

