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. 2022 Nov 2;13:1037993. doi: 10.3389/fphar.2022.1037993

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Copyright © 2022 Yin, Mei, Li, Xu, Wu, Chen, Liu, Niu and Li.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Identification of cyclic peptides targeting Mpro/NRP1. (A) Details of the Mpro-based pharmacophore model (F1, F2, and F4 are hydrogen-bond donor features, and F3 is a hydrogen-bond acceptor feature). (B) The flowchart of virtual screening, interaction analysis, and biological assay for identification of dual Mpro/NRP1-targeting peptides. Pharmacophore features of Mpro are represented as spheres. Hydrogen bonds are represented by purple dotted lines. Italics indicate Mpro sub-pockets. Protein secondary structures are shown in line form. The surface of the Mpro and NRP1-BD are plotted by H-bonding (purple), hydrophobicity (green), and mild polar (blue) regions.