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. 2020 Aug 4;35(1):1539–1544. doi: 10.1080/14756366.2020.1801672

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© 2020 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 4. — (A) Schematic representation of baicalin docked on the catalytic cavity of SARS-CoV-2 3CLpro. The electrostatic surface potential of SARS-CoV-2 3CLpro docked with baicalin was depicted (red, negative; blue, positive; white, uncharged). The enlarged view represents baicalin in the active site pocket with a semi-transparent view of the molecular surface of SARS-CoV-2 3CLpro. (B) A 2D schematic representation of the interactions of baicalin with the side chains of SARS-CoV-2 3CLpro. The pink arrows represented hydrogen bonds and the blue dot line for π–π stacking.