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Decision Trees for the Recognition of Metal-Centered Chirality in Coordination Complexes.
J Comput Chem
January 2025
Departamento de Química Fundamental, Universidade Federal de Pernambuco, Recife, Pernambuco, Brazil.
While established guidelines exist for chirality in tetrahedral molecules, there is a notable absence of clear rules for recognizing metal-centered chirality in higher-coordination complexes. We develop decision trees to assess the likelihood of chirality-at-metal in coordination complexes with coordination numbers 4-9 with mono and bidentate ligands. Using binary decision rules based on shape, ligand type, and quantity, the trees classify complexes as chiral or achiral.
View Article and Find Full Text PDFInvestigation of Benzimidazole Derivatives in Molecular Targets for Breast Cancer Treatment: A Comprehensive Review.
Crit Rev Oncog
January 2025
School of Pharmaceutical Sciences, Chhatrapati Shahu Ji Maharaj University, Kanpur 208024, India.
This article provides a basic summary of computational research on benzimidazole and its molecular targets in breast cancer (BC) drug discovery. The drug development process is streamlined, expenses are decreased, and the possibility of finding successful therapies for this difficult illness is increased with the use of computational tools. The utilization of benzimidazole derivatives in medication research and discovery is discussed, along with the results of benzimidazole derivative-related clinical trials conducted against blood cancer during the previous five years.
View Article and Find Full Text PDF3D QASR, Antimicrobial Activity and Molecular Docking Studies of C-14 Chiral Matrine Derivatives as Potential Antibiotics.
Chem Biodivers
January 2025
Guangxi University, School of Medicine, Xixiangtang district, 530004, Nanning, CHINA.
Antibiotic resistance is recognized as one of the top ten global public health threats, posing a significant challenge to human health. The stereochemistry of chiral molecules, alongside their specific interactions with biological targets, provides essential insights for the development of novel antibacterial agents, This study investigated the antibacterial activity of 32 previously synthesized 14-position chiral matrine derivatives. Among these derivatives, compound Q4 exhibited the strongest activity against Propionibacterium acnes, with a minimum inhibitory concentration (MIC) of 0.
View Article and Find Full Text PDFDiastereospecific Synthesis of Vicinally Substituted 2-Oxazolidinones via Oxidative Rearrangement of α,β-Unsaturated γ-Lactams.
J Org Chem
January 2025
Center for Analysis and Synthesis, Department of Chemistry, Lund University, Lund SE 221 00, Sweden.
A diastereospecific synthesis of vicinally substituted 2-oxazolidinones from α,β-unsaturated lactams using -chloroperoxybenzoic acid is reported. Several highly substituted 2-oxazolidinones were obtained in 19-46% yields in a one-pot reaction with complete control over the relative stereochemistry. The proposed reaction sequence consists of a Baeyer-Villiger oxidation, an epoxidation, and a concerted rearrangement.
View Article and Find Full Text PDFControlling enzyme activity by mutagenesis and metal exchange to obtain crystal structures of stable substrate complexes of Class 3 l-asparaginase.
FEBS J
January 2025
Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland.
Rhizobium etli is a nitrogen-fixing bacterium that encodes two l-asparaginases. The structure of the inducible R. etli asparaginase ReAV has been recently determined to reveal a protein with no similarity to known enzymes with l-asparaginase activity, but showing a curious resemblance to glutaminases and β-lactamases.
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