title: Computational design and chemometric QSAR modeling of Plasmodium falciparum carbonic anhydrase inhibitors.
abstract: The aromatic/heterocyclic sulfonamides possessing a large diversity of scaffolds are the most important class of Plasmodium falciparum carbonic anhydrase (pfCA) inhibitors. Sulfonamide inhibitors of the protozoan CAs may have potential for the development of novel therapies of human malaria. I have attempted to build QSAR models using the OMEGA, MOPAC, PRECLAV, DRAGON and BROOD software to explore the correlations between the calculated molecular descriptors on the pool of 27 compounds and their experimental pfCA inhibitory activities. The novelty of this work consists in not only exploring the structural attributes of bioactive molecules but in predicting in silico the structures of new compounds which may show antimalarial activity. The analogs of the lead molecule are generated by replacing selected fragments that have similar shape and electrostatics. The various pharmacokinetic evaluations and synthetic accessibility test were also carried out to search more suitable compounds. The molecules of the prediction set include many molecules having high computed activity compared to the reported such derivatives.
authors.affiliation: QSAR & Cheminformatics Laboratory, Department of Chemistry, Bareilly College, Bareilly, India. shalinisingh_15@yahoo.com
authors.forename: Shalini
authors.initials: S
authors.lastname: Singh
mesh_terms: D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D006801:Humans; D010963:Plasmodium falciparum / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D002257:Carbonic Anhydrase Inhibitors