ArticleJournal of molecular modeling2011
Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening.
Article in Journal of molecular modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed, 18 citations in OpenAlex.
- 2D-SAR, Topomer CoMFA and molecular docking studies on avian influenza neuraminidase inhibitors.Computational and structural biotechnology journal · 2019Article
- Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands.Molecular diversity · 2016Article
- 3D-QSAR studies of dihydropyrazole and dihydropyrrole derivatives as inhibitors of human mitotic kinesin Eg5 based on molecular docking.Molecules (Basel, Switzerland) · 2012Article
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Enoyl-acyl carrier protein (ACP) reductase (ENR) is an attractive and potential target for developing selective antibacterial agents. Recent studies showed that FabK is the sole isoform of ENR in Streptococcus pneumoniae, and at the same time an X-ray crystallographic study of FabK from S. pneumoniae (SpFabK) was reported for the first time. Based on above information, the interaction mechanism and pair interaction energies between ligand and the active site of SpFabK were analyzed with the ab initio fragment molecular orbital (FMO) calculation based on the FlexX docking model at the FMO-RHF/6-31G* level. Subsequently, the first molecular docking-based 3D-QSAR model with comparative molecular field analysis (CoMFA) was established with cross-validated coefficients (q(2)) up to 0.511 and regression coefficients (r(2)) up to 0.986. Then integrating the 3D-QSAR CoMFA predicted model, molecular docking, and FMO pair interaction analysis structure-based virtual screening was performed, six novel and potential lead compounds were sorted out for further study.
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