title: Three-dimensional quantitative structure-farnesyltransferase inhibition analysis for some diaminobenzophenones.
abstract: A 3D-QSAR investigation of 95 diaminobenzophenone yeast farnesyltransferase (FT) inhibitors selected from the work of Schlitzer et al. showed that steric, electrostatic, and hydrophobic properties play key roles in the bioactivity of the series. A CoMFA/CoMSIA combined model using the steric and electrostatic fields of CoMFA together with the hydrophobic field of CoMSIA showed significant improvement in prediction compared with the CoMFA steric and electrostatic fields model. The similarity of the 3D-QSAR field maps for yeast FT inhibition activity (from this work) and for antimalarial activity data (from previous work) and the correlation between those activities are discussed.
authors.affiliation: Department of Medicinal Chemistry, University of Mississippi, University, MS, USA.
authors.forename: Aihua
authors.initials: A
authors.lastname: Xie
authors.forename: Shawna R
authors.initials: SR
authors.lastname: Clark
authors.forename: Sivaprakasam
authors.initials: S
authors.lastname: Prasanna
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Doerksen
mesh_terms: D000962:Antimalarials / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D001577:Benzophenones / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D003959:Diamines / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D051231:Farnesyltranstransferase / Q000037:antagonists & inhibitors* / Q000737:chemistry* / Q000378:metabolism; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity
chemical_list: D000962:Antimalarials; D001577:Benzophenones; D003959:Diamines; D004791:Enzyme Inhibitors; D051231:Farnesyltranstransferase