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

By: Muhammad Umar Farooq, Usman Ali Ashafaq, Bushra Munir, Muhammad Yameen, Muhammad Waqas Nasir, Sadaf Oranab, Aftab Ahmad, Abdul Ghaffar

Key Words: Dengue NS2B/NB3, Bioactive C. papaya phytochemicals, Molecular docking, Non-structural protein inhibitors

Int. J. Biosci. 16(4), 441-447, April 2020.


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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.

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

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Muhammad Umar Farooq, Usman Ali Ashafaq, Bushra Munir, Muhammad Yameen, Muhammad Waqas Nasir, Sadaf Oranab, Aftab Ahmad, Abdul Ghaffar.
Computational screening of Carica papaya natural bioactive compounds against the dengue NS2B/NS3 protease.
Int. J. Biosci. 16(4), 441-447, April 2020.
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