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Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations
Published on: April 26, 2024
Amino acid fragment modification of natural products: Strategies for structural optimization, activity enhancement,
Rui Yan1, Guo-Qing Chen1, Hong-Yan Guo1
1Key Laboratory of Natural Medicines of the Changbai Mountain (Yanbian University), Ministry of Education, College of Pharmacy, Yanbian University, Yanji, 133002, China.
Abstract:
Natural products and their derivatives are important sources for drug discovery. However, most exhibit suboptimal druggability profiles and insufficient bioactivity. Amino acids, with their structural diversity and rich biological activities, serve as highly valuable modification fragments in this field. As an efficient structural optimization strategy, amino acid fragment-based modification has achieved significant progress in natural product derivatization in recent years. Therefore, this review systematically summarizes research since 2020 on the application of amino acid fragments in the structural modification and biological activity enhancement of phenylpropanoids, flavonoids, terpenoids, steroids, alkaloids, and other natural products. It focuses on detailing the optimization of druggability, enhancement of biological activity, and structure-activity relationships of various natural products modified with different amino acid fragments, aiming to provide a theoretical basis and strategic insights for addressing poor druggability and insufficient activity, as well as for developing multi-target, multifunctional natural product-amino acid derivatives.
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