A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling

Autor:	Hyosub E. Kim, Sandra Menezes, Segun Sulaimon, Anne Son, Warren J. C. Menezes
Rok vydání:	2011
Předmět:	Science instruction Computer based learning Molecular model Chemistry Central nervous system General Chemistry Drug molecule Education Polar surface area medicine.anatomical_structure medicine Physical chemistry Molecule Biological system Drug transport
Zdroj:	Journal of Chemical Education. 88:1389-1393
ISSN:	1938-1328 0021-9584
Popis:	Molecular modeling is a powerful tool used for three-dimensional visualization and for exploring electrostatic forces involved in drug transport. This tool enhances student understanding of structure–property relationships, as well as actively engaging them in class. Molecular modeling of several central nervous system (CNS) drugs is used to examine the factors that affect their ability to penetrate the blood–brain barrier. Seventy-eight molecules with known experimental log(BB) values [log(BB) = log(Cbrain/Cblood), where Cbrain and Cblood are the equilibrium molar concentrations of the drug molecule in the brain and the blood, respectively] were selected from the literature and their three-dimensional models constructed using the Spartan software program. For each molecule, the percent polarity was calculated using a space-filling model (PSA%, polar surface area percentage) and an electrostatic potential map that was constructed from the wave function obtained from a single-point energy calculation, usin...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7eaeb1a8f25f5dfc5f3e083184aea8f4 https://doi.org/10.1021/ed100824u Zobrazit plný text záznamu