Computational screening of Carica papaya natural bioactive compounds against the dengue NS2B/NS3 protease

Dengue virus infection is a serious public health concern all over the world including Pakistan. Currently, there is no effective treatment to control dengue infection. So, there is a dire need to identify safe and low cost drug against dengue virus. This study was planned to computationally screen the phytochemicals of C. papaya against dengue NS2B/NS3 serine protease which is essential and specific for the virus replication. For this purpose, a library of 900 bioactive compounds were screened against NS2B/NS3 to find out potential candidates against dengue NS2B/NS3. Nine compounds (1-Hydroxy-2-propanone, 2-methyl-propanoic acid, baicalein, 2-methyl-butanoic acid, epigallocatchin, fisetin, genistein, catechin and protocatechuric acid) out of 900 were ranked on the basis of S-score (-5.7626, -6.8558, -7.2808, -6.4986, -7.5166, -13.1129, -7.5972, -9.0272, -7.3422 and rmsd value 0-9580, 1.5403, 2.1917, 1.9903, 2.9203, 3.4554, 2.4394, 3.1414 and 1.8594) and high bonding interaction with NS2B/NS3 serine protease. The screened compounds were further filtered through ADMET profiling and Lipinski’s rule of five. Three compounds: Epigallocatchin, catechin and protocatechuric acid having interaction with active residues His51, Asp75, Ser135 were predicted. The analysis shows potential of phytochemicals from C. papaya for possible anti-dengue agent in pharmaceutical as well as nutraceutical industry.