Computer-aided drug design to explore cyclodextrin therapeutics and biomedical applications

Area of Science:

• * Pharmaceutical Sciences
• * Medicinal Chemistry
• * Supramolecular Chemistry

Background:

• * Cyclodextrins (CDs) are macrocyclic compounds with unique structural properties.
• * They serve as functional excipients in various scientific fields, including medicine and material preparation.
• * CDs are widely utilized in pharmaceutical formulations to improve the solubility of poorly soluble drugs.

Purpose of the Study:

• * To highlight the therapeutic discovery potential of cyclodextrins.
• * To review the application of computational chemistry in modeling cyclodextrin-drug systems.
• * To underscore the under-exploration of macrocycles in drug development despite their benefits.

Main Methods:

• * Review of existing literature on cyclodextrin applications in drug discovery.
• * Discussion of computational chemistry techniques, including QSAR/QSPR, molecular docking, and molecular/quantum mechanics.
• * Analysis of cyclodextrin's structural features and their impact on drug interactions.

Main Results:

• * Cyclodextrins offer high selectivity and affinity for protein targets due to their pre-organized macrocyclic structure.
• * Their unique ring structure allows for novel drug delivery mechanisms and potential targeting of new molecular classes.
• * Computational methods provide valuable tools for modeling and predicting cyclodextrin-drug interactions.

Conclusions:

• * Cyclodextrins represent a promising, yet underexplored, class of molecules for therapeutic discovery.
• * Computational chemistry plays a crucial role in advancing the understanding and application of cyclodextrins in drug development.
• * Further research into macrocyclic compounds like CDs could lead to significant advancements in pharmaceutical formulations and drug delivery systems.