Molecular docking and pharmacokinetics study for selected leaf phytochemicals from Carica papaya Linn. against dengue virus protein, NS2B/NS3 protease

The Culex mosquito-transmitted dengue virus (DENV) under genus Flavivirus, a member of Flaviviridae family, cause dengue fever worldwide also in many parts of India. At present, antidengue drugs or therapies from natural products of the leaf extracts of papaya plant, Carica papaya Linn. is interesting research. The present computational prediction was attempted to detect inhibitory potential of established ten common phytoconstituents of leaf of C. papaya against the protein of dengue virus (NS2B/NS3 protease) through molecular docking and pharmacokinetic study. The NS2B/NS3 protease (receptor) was obtained (PDB: 2FOM) from European Protein databank. The phytochemicals ten numbers were used as ligands in this predictive study. The information of these phytochemicals was obtained from PubChem database. The software viz. PyRx (Version 0.8) and ADMET-SAR online tool were used for the study of molecular docking as well as pharmacokinetics study. The present results indicate that natural products from C. papaya interacts with different residues of dengue virus protein having favourable binding energy and suitable drug likeness. It was observed that apigenin and luteolin favourable binding energy (-7.7 Kcal/mol) but luteolin may be suitable lead compound due to inhibitory effect on target receptor as well as ADME efficacy through pharmacokinetics evaluation. In conclusion, it was obtained through faster screening by using software that phytoconstitent luteolin from C. papaya may use future drug as lead compound for the prevention of dengue fever. It is suggested that functional assay (in vivo and in vitro assay) should be carried out for the validation of present predictive data.