Margiotta, Enrico published the artcileHalogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design, Quality Control of 123-39-7, the main research area is drug design MO ligand protein halogen bond modeling.
Halogen bonds are highly important in medicinal chem. as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge, since a thorough theor. investigation of the bonding mechanism, focusing on the realistic complexity of drug-receptor systems, is lacking. Our systematic quantum-chem. study on ligand/peptide-like systems reveals that halogen bonding is driven by the same bonding interactions as hydrogen bonding. Besides the electrostatic and the dispersion interactions, our bonding analyses, based on quant. Kohn-Sham MO theory together with energy decomposition anal., reveal that donor-acceptor interactions and steric repulsion between the occupied orbitals of the halogenated ligand and the protein need to be considered more carefully within the drug design process.
Journal of Chemical Information and Modeling published new progress about Binding energy. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Quality Control of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics