title: Computer-aided drug design to explore cyclodextrin therapeutics and biomedical applications.
abstract: Cyclodextrin (CD) is a subset of the macrocyclic structural class, which is an important class of small organic agents that are useful functional excipients. They have wide range application possibilities in different fields of sciences such as material preparation, medicine, analytical chemistry, and separation processes. They are used widely in pharmaceutical formulations and drug delivery for increasing the water solubility of low soluble drugs and drug candidates. Due to the ring structure, they behave differently than smaller molecules and may be capable of hitting new classes of targets. A macrocyclic molecule presents varied functionality and stereochemical complexity in a pre-organized conformation of the ring structure. This can result in high selectivity and affinity for protein targets while conserving enough bioavailability to arrive at intracellular locations. Regardless of these valuable features, and the verified success of several marketed macrocycle drugs isolated from natural compounds, this class has been little explored in drug development. This study describes some of the key features of the CDs therapeutic discovery. Also, the application of computational chemistry approaches such as QSAR/QSPR, molecular docking, and molecular/quantum mechanics for modeling of CD-drug system is reviewed briefly.
authors.affiliation: Department of Chemistry, Faculty of Sciences, Toyserkan Branch, Islamic Azad University, Toyserkan, Iran.
authors.forename: Azizeh
authors.initials: A
authors.lastname: Abdolmaleki
authors.affiliation: Biology Faculty, University of Tehran, Tehran, Iran.
authors.forename: Fatemeh
authors.initials: F
authors.lastname: Ghasemi
authors.affiliation: Drug Design in Silico Lab., Chemistry Faculty, University of Tehran, Tehran, Iran.
authors.forename: Jahan B
authors.initials: JB
authors.lastname: Ghasemi
mesh_terms: D001682:Biological Availability; D017076:Computer-Aided Design; D003505:Cyclodextrins / Q000737:chemistry* / Q000494:pharmacology*; D016503:Drug Delivery Systems; D015195:Drug Design; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility
chemical_list: D003505:Cyclodextrins
keywords: bioavailability; computational; cyclodextrin; drug design; drug discovery; macrocyclic; therapeutic