TITLE:
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties
AUTHORS:
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
KEYWORDS:
Micropeptin EI-964, Chemical Reactivity, Conceptual DFT, Computational Pharmacokinetics, Pharmaceutical Drugs
JOURNAL NAME:
Computational Molecular Bioscience,
Vol.13 No.3,
September
13,
2023
ABSTRACT: Micropeptin EI-964 is a cyclic peptide compound isolated from a marine cyanobacterium with potent inhibitory activity against serine proteases, particularly chymotrypsin and trypsin. It has shown promising activity against various cancer cell lines, making it a candidate for drug development. The unique structure and activity of Micropeptin EI-964 make it a promising lead compound for the development of novel serine protease inhibitors and anti-cancer drugs. Computational Chemistry and Molecular Modeling techniques can provide valuable insights into the chemical reactivity and pharmaceutical properties of Micropeptin EI-964, guiding the design and development of new compounds with enhanced bioactivity and improved drug-like properties.