In silico studies of bioactive compounds from Alpinia officinarum as inhibitors of Zika virus protease

Abstract

Despite being a source of significant health concern globally, there is currently no specific approved treatment for the Zika virus (ZIKV) infection. The aim of this study is to conduct an in silico assessment of the inhibitory potentials of bioactive compounds derived from Alpinia officinarum, a plant known to have broad medicinal properties, against the ZIKV NS2B-NS3 protease. The ZIKV protease plays an indispensable role in the virus’ replication pathway and is therefore a desirable target for the development of antiviral drugs against the virus. By evaluating the potential of the bioactive compounds from the plant as drug candidates against ZIKV, this study aims to contribute to the development of new treatments for ZIKV infection. Bioactive compounds from Alpinia officinarum reported in the literature were retrieved and docked to the active site of the ZIKV protease. The lead compounds with the highest docking scores underwent further in silico analysis including binding free energy calculation, pharmacophore modeling, and ADMET screening. Known protease inhibitors, Palmatine and Nelfinavir, were also analyzed for comparison. The results of the in silico analysis of the top five compounds with the highest docking scores showed that Pinobanksin had the highest binding affinity for the protease and the most desirable ADMET properties compared to other lead compounds and reference protease inhibitors. In conclusion, this study highlights the potential of bioactive compounds from Alpinia officinarum, especially Pinobanksin, as drug candidates against ZIKV. Therefore, investigation of these compounds as potential ZIKV therapy through further rigorous experimentation is highly recommended.

Keywords

• Alpinia officinarum
• Drug design
• In silico
• NS2B-NS3 protease
• Zika virus