Author(s)

Norma Flores-Holguín¹, Juan Frau², Daniel Glossman-Mitnik^1*

¹Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico.
²Departament de Química, Facultat de Ciències, Universitat de les Illes Balears, Palma de Mallorca, Spain.

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.

Micropeptin EI-964, Chemical Reactivity, Conceptual DFT, Computational Pharmacokinetics, Pharmaceutical Drugs

Flores-Holguín, N. , Frau, J. and Glossman-Mitnik, D. (2023) Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties. Computational Molecular Bioscience, 13, 35-47. doi: 10.4236/cmb.2023.133003.