Docking of Phytoconstituents of Cynodon dactylon on NS2B NS3 protease domain of Dengue virus Chandani Sneha R.*, Thorat Poonam A., Nanda Rabindra K., Chitlange Sohan S. Dr. D. Y. Patil Unitech Society's, Dr. D. Y. Patil Institute of Pharmaceutical Sciences and Research, Pimpri, Pune-411018, India *Corresponding Author E-mail: jhonnel404@gmail.com
Online published on 24 February, 2020. Abstract Aim To perform docking of phytoconstituents of Cynodon dactylon on dengue NS2B-NS3 protease using virtual screening technique. Method The selected target protein structure was retrieved from protein data bank (PDB ID-3U1I) and ligands were downloaded from pubchem. The refined and energy minimized ligands were docked on the prepared protein using FlexX software. Result Orientin, triglochinin, apigenin and luteolin were found to show the least free binding energy and good interaction with essential amino acids of NS2B-NS3 protein of dengue virus. They bound to amino acids. Conclusion Flavones and flavonoids present in Cynodon dactylon could serve as potential leads for development of NS2B-NS3 protease inhibitors. Top Keywords Apigenin, cynodon, dengue, docking, luteolin, NS2B-NS3. Top |