This review comprises theoretical approaches and recent developments to describe the super-secondary and quaternary structure topology of a protein in a mathematically unique way. Based on the advances in experimental exploration of proteins and protein complexes, new extended abstract descriptions that include, for example, ligand information have been developed. A special focus concerns protein complexes and their description at secondary structure level as well as at quaternary structure level. Here, we give and discuss their unique graph-theoretic description and visualization. We highlight recent developments for applications to protein structure assembly.
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http://dx.doi.org/10.1016/j.sbi.2018.02.005 | DOI Listing |
ChemMedChem
January 2025
Villanova University, Chemistry, 800 E Lancaster Ave, 19085, Villanova, UNITED STATES OF AMERICA.
Quaternary ammonium compounds (QACs) play crucial disinfectant roles in healthcare, industry, and domestic settings. Most commercially utilized QACs like benzalkonium chloride have a common architectural theme, leading to a rise in bacterial resistance and urgent need for novel structural classes. Some potent QACs such as chlorhexidine (CHX) and octenidine (OCT) feature a bolaamphiphilic architecture, comprised of two cationic centers at the molecular periphery and a non-polar region connecting them; these compounds show promise to elude bacterial resistance mechanisms.
View Article and Find Full Text PDFChemMedChem
January 2025
Zelinsky Institute of Organic Chemistry RAS: FGBUN Institut organiceskoj himii imeni N D Zelinskogo Rossijskoj akademii nauk, Organic Chemistry, RUSSIAN FEDERATION.
For decades quaternary ammonium compounds (QACs) have served as main component of a top antiseptic and disinfectant compositions. Among them, bis-QACs are the most prominent and effective class of biocides. Although mono-QACs still dominate the antiseptic market, their activity against Gram-negative bacteria is largely inferior to bis-QACs.
View Article and Find Full Text PDFAnalyst
January 2025
Department of Proteomics, Mass Spectrometry Laboratory, Center for Genetic Engineering and Biotechnology, 31 Avenue, Cubanacan, Playa, Havana, Cuba.
Keyhole limpet haemocyanins (KLH1 and KLH2) from , are multi-subunit oxygen-carrying metalloproteins of approximately 3900 amino acids, that are widely used as carrier proteins in conjugate vaccines and in immunotherapy. KLHs and their derived conjugate vaccines are poorly characterized by LC-MS/MS due to their very stable supramolecular structures with megadalton molecular mass, and their resistance to efficient digestion with standard protocols. KLH1 and KLH2 proteins were conjugated to the conserved P0 peptide (pP0), derived from the P0 acidic ribosomal protein of sp.
View Article and Find Full Text PDFRSC Med Chem
January 2025
Department of Chemistry and Biochemistry, Villanova University Villanova PA 19085 USA
The development and characterization of quaternary phosphonium compounds (QPCs) have long benefitted from their incorporation into a cornerstone reaction in organic synthesis - the Wittig reaction. These structures have, more recently, been developed into a wide variety of novel applications, ranging from phase transfer catalysis to mitochondrial targeting. Importantly, their antimicrobial action has demonstrated great promise against a wide variety of bacteria.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences, 345 Lingling Road, Shanghai 200032, P. R. China.
Quaternary carbon centers are widespread structural motifs, thus representing extensive interest in organic synthesis. We describe here an efficient nickel-catalyzed intermolecular, -selective arylation of minimally functionalized alkenes with stable organoborons, affording a broad range of cyclic or acyclic quaternary carbon centers under mild conditions. The utilization of the diimine ligand is critical for high reactivity and chemoselectivity.
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