Amit Mohan and Neetu Kirti


Zika virus causes large epidemics in worldwide. Its infection causes a serious birth defect during pregnancy. In this work, we screened berberine derivatives from PubChem compound database and docked with NS3 protein of Zika virus. Among docked compounds, we got one best-predicted compound CID 52948350 having binding affinity -9.44 kcal/mol with NS3 protein. This predicted compound was evaluated by preADMET tool for ADME-toxicity properties. Predicted compound had good result in oral administration. HIA value of compound belongs in the range of well-absorbed compounds. PCaCO2 value of compound belongs in standard range. Skin permeability of compound had negative value and strongly binds to plasma proteins. The Ames test result predicted that compound was mutagenic and carcinogenicity showed that compound had negative value in mouse and positive value in rat.

Keywords: Berberine derivatives; NS3 protein;  Zika virus; ADME/Tox.