IN SILICO DOCKING ANALYSIS OF THE COMPOUNDS OF ORTHOSIPHON STAMINEUS FOR THE ANTICANCER ACTIVITY

Abstract

The aim of the present study is to investigate the inhibitory activity of the compounds of Orthosiphon stamineus on cancer by molecular docking studies and to analyse the ADME/T properties of the compounds. Compound 1- Norstaminolactone A,Compound 2- Norstaminone A, Compound 3- Orthosiphol B, Compound 4- Orthosiphol Q, Compound 5- Orthosiphonone A were isolated from the leaves of Orthosiphon stamineus. Compounds 1 to 5 were used for docking on PTK6 (protein tyrosine kinase 6), Oncogene protein (H- Ras GTPase). Glide docking uses the assumption of a rigid receptor, although scaling of Vander Waals radii of nonpolar atoms, which decreases penalties for close contacts, can be used to model a slight “give” in the receptor and/or ligand. Docking studies of designed compounds were carried out using GLIDE (Grid-based Ligand Docking with Energetics) module version 5.9. Schrödinger, LLC, New York, NY, 2013. The software package running on multi-processor Linux PC. GLIDE has previously been validated & applied successfully to predict the binding orientation of many ligands. The docking results showed that the leaves of Orthosiphon stamineus are potential for anticancer activity by inhibiting tyrosine kinase protein and oncogene protein. Norstaminolactone A, Norstaminone A, Orthosiphol B and Orthosiphonone A have shown excellent anticancer activity with better ADMET parameters.