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Computational Simulation of Drug Delivery at Molecular Level

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The field of drug delivery is advancing rapidly. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nonetheless, substantial challenges remain for delivering specific drugs into specific cells. Computational methods to predict the binding and dynamics between drug molecule and its carrier are increasingly desirable to minimize the investment in drug design and development. Significant progress in computational simulation is making it possible to understand the mechanism of drug delivery. This review summarizes the computational methods and progress of four categories of drug delivery systems: dendrimers, polymer micelle, liposome and carbon nanotubes. Computational simulations are particularly valuable in designing better drug carriers and addressing issues that are difficult to be explored by laboratory experiments, such as diffusion, dynamics, etc.

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Keywords: Computational methods; Drug delivery; Ibuprofen; Liposomes; Monte Carlo (MC) method; Nanomaterials; Zadaxin; amorphous polymers; ankylosing spondylitis; benzene; camptothecin analogue; carbon nanotubes; computational simulation; dendrimer; dendritic molecules; drug delivery systems; endocytosis; fluoroalkyl group; immunogenicity; liposome; methanol; molecular dynamics; molecular modeling; nanotube; oligoethyleneox; osteoarthritis; plasma enzymes; polymer micelle; propanol; quantum mechanics; rheumatoid arthritis; solvophilic caps; solvophobic; thymosin; tumor cells

Document Type: Research Article

Publication date: 2010-12-01

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  • Current Medicinal Chemistry covers all the latest and outstanding developments in medicinal chemistry and rational drug design. Each issue contains a series of timely in-depth reviews written by leaders in the field covering a range of the current topics in medicinal chemistry. Current Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments.
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