Abstract：
:Zika virus (ZIKV) infection has been associated with Guillain-Barre syndrome in adults and microcephaly in infants. The existence of insufficient structural data in most of the protein databases hinders the synthesis of anti-ZIKV pharmaceutics. In this work, we attempted to model the catalytic domain of the ZIKV RNA polymerase (RdRpC) along with a detailed assessment of conserved aspartates in ZIKV RdRpC palm domain as potential drug targets. The conserved and catalytically active aspartate residues present in the predicted RdRpC protein were virtually screened against a ZINC database for inhibitors, and the selected potential drug candidates were further filtered based on their ADMET profiles. One of the pharmacokinetically active compounds (Ligand 6) showed a remarkable docking profile against the strictly conserved aspartate residues of the RdRpC active site. We hypothesize that the Ligand 6 may form a potential drug candidate for RdRpC inhibition in the clinical treatment of ZIKV infection.
journal_name
Comput Biol Chemjournal_title
Computational biology and chemistryauthors
Singh A,Jana NKdoi
10.1016/j.compbiolchem.2017.10.007subject
Has Abstractpub_date
2017-12-01 00:00:00pages
144-151eissn
1476-9271issn
1476-928Xpii
S1476-9271(17)30345-6journal_volume
71pub_type
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