title: In silico modeling of β-carbonic anhydrase inhibitors from the fungus Malassezia globosa as antidandruff agents.
abstract: A quantitative structure-activity relationship (QSAR) study of sulfonamide inhibitors targeting the β-carbonic anhydrase (CA, EC 4.2.1.1) from the fungus Malassezia globosa is reported. A large set of PRECLAV descriptors has been used to obtain four parametric models. This study presents QSAR data on a pool of 28 compounds. The quality of prediction is high enough (SE = 0.3446, r(2) = 0.8687, F = 39.6921, Q = 0.7446). A heuristic algorithm selected the best multiple linear regression (MLR) equation which showed the correlation between the observed values and the calculated values of activity. The proposed prediction set included new, not yet synthesized, 23 molecules having various structures. Many compounds in the prediction set seem to possess higher computed activity compared to the presently available M. globosa β-CA inhibitors.
authors.affiliation: a QSAR & Cheminformatics Laboratory, Department of Chemistry , Bareilly College , Bareilly , Uttar Pradesh , India and.
authors.forename: Shalini
authors.initials: S
authors.lastname: Singh
authors.affiliation: b NEUROFARBA Department, Section of Pharmaceutical Chemistry, Universita degli Studi di Firenze , Polo Scientifico, Sesto Fiorentino (Florence) , Italy.
authors.forename: Claudiu T
authors.initials: CT
authors.lastname: Supuran
mesh_terms: D000465:Algorithms; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D002256:Carbonic Anhydrases / Q000378:metabolism*; D003198:Computer Simulation; D063807:Dandruff / Q000188:drug therapy* / Q000382:microbiology*; D004305:Dose-Response Relationship, Drug; D016014:Linear Models; D008290:Malassezia / Q000187:drug effects / Q000201:enzymology*; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides; D002256:Carbonic Anhydrases
keywords: MG-CA inhibitors; MOPAC; PRECLAV; QSAR; sulfonamide