Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties  

作　　者：Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik Norma Flores-Holguín;Juan Frau;Daniel Glossman-Mitnik(Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico;Departament de Química, Facultat de Ciències, Universitat de les Illes Balears, Palma de Mallorca, Spain)

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

出　　处：《Computational Molecular Bioscience》2023年第3期35-47,共13页计算分子生物学（英文）

摘　　要：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 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.

关 键 词：Micropeptin EI-964 Chemical Reactivity Conceptual DFT Computational Pharmacokinetics Pharmaceutical Drugs 

分 类 号：O62[理学—有机化学]