title: Enaminones 11. An examination of some ethyl ester enaminone derivatives as anticonvulsant agents.
abstract: In this paper, we investigated the previously synthesized anticonvulsant enaminone ethyl ester analogs using the computational gaussian 03 programs. The significant chemical features of the enaminone compounds that lead to positive anticonvulsant activity were identified. From our analyses, we believe that the neutrality of the phenyl ring may be important for binding in the hydrophobic pocket of the active site and that the binding of the phenyl substituent is the main reason why some analogs are active and others are inactive.
authors.affiliation: Department of Pharmaceutical Sciences, School of Pharmacy, Howard University, 2300 4th Street NW, Washington, DC 20059, USA. msayanodc@gmail.com
authors.forename: Mariano S
authors.initials: MS
authors.lastname: Alexander
authors.forename: K R
authors.initials: KR
authors.lastname: Scott
authors.forename: John
authors.initials: J
authors.lastname: Harkless
authors.forename: Raymond J
authors.initials: RJ
authors.lastname: Butcher
authors.forename: Patrice L
authors.initials: PL
authors.lastname: Jackson-Ayotunde
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D000927:Anticonvulsants / Q000737:chemistry*; D001665:Binding Sites; D015195:Drug Design; D004952:Esters; D000431:Ethanol / Q000031:analogs & derivatives* / Q000737:chemistry*; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D055672:Static Electricity; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D000814:Aniline Compounds; D000927:Anticonvulsants; D004952:Esters; D000431:Ethanol