Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties作者机构：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
出 版 物：《Computational Molecular Bioscience》 (计算分子生物学（英文）)
年 卷 期：2023年第13卷第3期
页 面：35-47页
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
主 题：Micropeptin EI-964 Chemical Reactivity Conceptual DFT Computational Pharmacokinetics Pharmaceutical Drugs
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.
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