Computational pharmaceutics : application of molecular by Defang Ouyang, Sean C. Smith

By Defang Ouyang, Sean C. Smith

Molecular modeling strategies were frequent in drug discovery fields for rational drug layout and compound screening. Now those strategies  are used to version or mimic the habit of molecules, and support us examine formula on the molecular point. Computational pharmaceutics allows us to appreciate the mechanism of drug supply, and to advance new drug supply systems.

The booklet discusses the modeling of alternative drug supply platforms, together with cyclodextrins, reliable dispersions, polymorphism prediction, dendrimer-based supply structures, surfactant-based micelle, polymeric drug supply structures, liposome, protein/peptide formulations, non-viral gene supply structures, drug-protein binding, silica nanoparticles, carbon nanotube-based drug supply platforms, diamond nanoparticles and layered double hydroxides (LDHs) drug supply systems.

Although there are many present books approximately rational drug layout with molecular modeling concepts, those strategies nonetheless glance mysterious and daunting for pharmaceutical scientists. This ebook fills the space among pharmaceutics and molecular modeling, and offers a scientific and total advent to computational pharmaceutics. It covers all introductory, complex and expert degrees. It presents a wholly varied point of view to pharmaceutical scientists, and should drastically facilitate the advance of pharmaceutics. It additionally is helping computational chemists to appear for the $64000 questions within the drug supply field.

This e-book is incorporated within the Advances in Pharmaceutical Technology e-book series.

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Chemical Communications, 47 (25), 7074–7076. 3 Solubilization of Poorly Soluble Drugs: Cyclodextrin‐Based Formulations Sachin S. Thakur1, Harendra S. Parekh1, Carl H. 1 Cyclodextrins in Pharmaceutical Formulations – Overview The delivery of therapeutics preferentially to target tissue remains a considerable barrier to achieving effective clinical outcomes; this ultimately requires a molecule to display both optimal hydrophilic and lipophilic properties so it can be safely transported via the systemic circulation while readily partitioning and traversing biological membranes.

4) in which all the low energy structures are based on the carboxylic acid dimer, with the phenyl rings able to adopt a wide range of torsion angles [37]. 4). The crystal energy landscape contains other competitive structures, which could well be found as additional polymorphs, as they are similar in packing to other known fenamate structures, some of which (including tolfenamic acid forms III–V) have been generated by polymer templating. In contrast, fenamic acid is monomorphic with a Z 2 structure.

Metastable polymorphs, hydrates and other solid forms are important in developing the appropriate manufacturing process and drug delivery route, and hence it is important to be able to interpret the crystal energy landscape for metastable polymorphs, phase relationships and possible disorder. It is a wasted opportunity to do a CSP study just to confirm that the most stable form is known. A software code able to predict all polymorphs of any API, and provide a recipe for crystallising them, could be seen as a blue horizons goal that would demonstrate a fundamental understanding of molecular self‐assembly, at a level that is also required for computational drug design.

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