GET THE APP

In silico studies on some of the naturally occurring hydroxy-benzoquinones, naphthaquinones and anthraquinones as potent B-raf inhibitors | Abstract
Scholars Research Library

Scholars Research Library

A-Z Journals

+44 7389645282

Journal of Computational Methods in Molecular Design

Abstract

In silico studies on some of the naturally occurring hydroxy-benzoquinones, naphthaquinones and anthraquinones as potent B-raf inhibitors

Author(s): Arunkumar B., Annette Fernandez, Shiny P. Laila, V. S. Vishnu and Bessy Raj N.

BRAF (V-raf murine sarcoma viral homologue B1) is a proto-oncogene which is a member of RAF kinase family of proteins. In this study, the comparative molecular docking of the binding affinity of hydroxy-benzoquinones, naphthaquinones and anthraquinones on crystal structure of mutated B-RAF proteins were carried out using Discovery studio 4.0 software. Docking studies revealed greater affinity of the compounds with the proteins. This may be due to the functional groups present in hydroxyquinones which are responsible for the activity. Pharmacokinetic properties were analysed using TOPKAT software which gave an insight into its ADMET parameters. Since ADMET properties and docking studies gave better results, all the compounds may be used as lead moieties in developing potential drug candidates against mutant B-RAF associated cancers.