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Integrating docking scores and key interaction profiles to improve the accuracy of molecular docking: towards novel B-RafV600E inhibitors
- Source :
- MedChemComm. 8:1835-1844
- Publication Year :
- 2017
- Publisher :
- Royal Society of Chemistry (RSC), 2017.
-
Abstract
- A set of ninety-eight B-RafV600E inhibitors was used for the development of a molecular docking based QSAR model using linear and non-linear regression models. The integration of docking scores and key interaction profiles significantly improved the accuracy of the QSAR models, providing reasonable statistical parameters (Rtrain2 = 0.935, Rtest2 = 0.728 and QCV2 = 0.905). The established MD-SVR (molecular docking based SMV regression) model as well as model screening of a natural product database was carried out and two natural products (quercetin and myricetin) with good prediction activities were biologically evaluated. Both compounds exhibited promising B-RafV600E inhibitory activities (ICQuercetin50 = 7.59 μM and ICMyricetin50 = 1.56 μM), suggesting a high reliability and good applicability of the established MD-SVR model in the future development of B-RafV600E inhibitors with high efficacy.
- Subjects :
- 0301 basic medicine
Pharmacology
Quantitative structure–activity relationship
010405 organic chemistry
Chemistry
Organic Chemistry
Pharmaceutical Science
Computational biology
01 natural sciences
Biochemistry
0104 chemical sciences
03 medical and health sciences
030104 developmental biology
Docking (molecular)
Drug Discovery
Molecular Medicine
Subjects
Details
- ISSN :
- 20402511 and 20402503
- Volume :
- 8
- Database :
- OpenAIRE
- Journal :
- MedChemComm
- Accession number :
- edsair.doi...........44a5a03f468c04dc1466350dfa536b88