title: High throughput screening and QSAR-3D/CoMFA: useful tools to design predictive models of substrate specificity for biocatalysts.
abstract: After a hierarchical microbial screening process, new microorganisms have been discovered that act as biocatalysts for the stereoselective oxidation of secondary alcohols or for ketone reduction. Oxidation activity is more widespread in yeasts and bacteria, while actinomycetes, filamentous fungi and yeasts present the highest reduction activities. QSAR-3D/CoMFA is an adequate technique to design predictive models of the biocatalysts' activity. In this paper CoMFA models are designed to compare the activities of the biocatalysts selected for the oxidation of alcohols and for the reduction of ketones, starting from the results obtained during the screening process. These models are useful for learning about the activity of these microorganisms and to compare the substrate specificity requirements between alcohol oxidation and ketone reduction biocatalysts.
authors.affiliation: Biotransformations Group, Department of Organic and Pharmaceutical Chemistry, Faculty of Pharmacy, Universidad Complutense de Madrid, 28040 Madrid, Spain.
authors.forename: J D
authors.initials: JD
authors.lastname: Carballeira
authors.forename: M A
authors.initials: MA
authors.lastname: Quezada
authors.forename: E
authors.initials: E
authors.lastname: Alvarez
authors.forename: J V
authors.initials: JV
authors.lastname: Sinisterra
mesh_terms: D000426:Alcohol Dehydrogenase / Q000378:metabolism; D001419:Bacteria / Q000166:cytology / Q000187:drug effects; D002384:Catalysis / Q000187:drug effects; D003511:Cyclohexanols / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity; D003512:Cyclohexanones / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity; D005285:Fermentation / Q000187:drug effects; D005658:Fungi / Q000166:cytology / Q000187:drug effects; D007659:Ketones / Q000378:metabolism; D007700:Kinetics; D008610:Menthol / Q000737:chemistry; D008956:Models, Chemical; D010084:Oxidation-Reduction / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D013379:Substrate Specificity / Q000187:drug effects
chemical_list: D003511:Cyclohexanols; D003512:Cyclohexanones; D007659:Ketones; D008610:Menthol; D000426:Alcohol Dehydrogenase