There has been growing interest in the research of flavonoids due to their potential antiviral activities. Recently, some natural flavonoids have shown potential inhibitory activity against zika virus NS3-NS2B protease. In order to accelerate the drug discovery efforts using flavonoids, a Monte Carlo simulation-based QSAR method has been applied to find out the structural requirements for the inhibitory activity. The best QSAR model was obtained using SMILES descriptors and HSG descriptors with EC connectivity with the following statistical parameters: R = 0.9569 and Q = 0.9050 for the test set. The best model was further utilised for the prediction of inhibitory activity of some other natural flavonoids. Four flavonoids (amentoflavone, fisetin, isorhamnetin and theaflavin-3-gallate) have shown higher predicted inhibitory activity and further validated by performing docking analysis. This study may help in understanding and performing natural flavonoids-based drug discovery against zika virus.

In this study ZrCl4 was identified as an efficient Lewis acid catalyst for the synthesis of 3‐(3‐oxoaryl) indole derivatives via microwave assisted Michael addition of 2‐phenylindole with chalcones under solvent‐free condition. The reaction proceeds smoothly with high efficiency under green reaction condition to afford a range of 3‐(3‐oxoaryl) indole derivatives exclusively within a short period of time in excellent yields. The synthesized compounds have shown promising in vitro anticancer activity against murine melanoma (B16F10) and human breast cancer (MCF7) cell lines. Molecular docking analysis showed that this type of indole derivatives may act as anticancer agents through the inhibition of tubulin polymerization.

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