| Literature DB >> 26733473 |
Erika Leemans1, Kiran V Mahasenan1, Malika Kumarasiri1, Edward Spink1, Derong Ding1, Peter I O'Daniel1, Marc A Boudreau1, Elena Lastochkin1, Sebastian A Testero1, Takao Yamaguchi1, Mijoon Lee1, Dusan Hesek1, Jed F Fisher1, Mayland Chang1, Shahriar Mobashery2.
Abstract
The oxadiazole antibacterials, a class of newly discovered compounds that are active against Gram-positive bacteria, target bacterial cell-wall biosynthesis by inhibition of a family of essential enzymes, the penicillin-binding proteins. Ligand-based 3D-QSAR analyses by comparative molecular field analysis (CoMFA), comparative molecular shape indices analysis (CoMSIA) and Field-Based 3D-QSAR evaluated a series of 102 members of this class. This series included inactive compounds as well as compounds that were moderately to strongly antibacterial against Staphylococcus aureus. Multiple models were constructed using different types of energy minimization and charge calculations. CoMFA derived contour maps successfully defined favored and disfavored regions of the molecules in terms of steric and electrostatic properties for substitution.Entities:
Keywords: 1,2,4-Oxadiazole; 3D-QSAR; Antibiotic; CoMFA
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Year: 2015 PMID： 26733473 PMCID： PMC4849414 DOI： 10.1016/j.bmcl.2015.12.041
Source DB: PubMed Journal: Bioorg Med Chem Lett ISSN： 0960-894X Impact factor: 2.823