key: cord-0891033-58wqsyp2
authors: Jia, Congchao; Peng, Xinya; Chi, Hao; Tian, Gang
title: Commentary: Potential Mechanism Prediction of Herbal Medicine for Pulmonary Fibrosis Associated With SARS-CoV-2 Infection Based on Network Analysis and Molecular Docking
date: 2021-11-02
journal: Front Pharmacol
DOI: 10.3389/fphar.2021.781941
sha: 6fee150dec4ba5ec6a970224eb57a13a46fefeaf
doc_id: 891033
cord_uid: 58wqsyp2

nan

that pulmonary fibrosis associated with SARS-CoV-2 has some commonalities with pulmonary fibrosis associated with other causes or idiopathic pulmonary fibrosis, but pulmonary fibrosis associated with SARS-CoV-2 also has its characteristics. Unfortunately, Jin et al. did not notice this, and they roughly collected the targets related to pulmonary fibrosis based on the OMIM database, drug bank database, and the DisGeNET database.

Then, in the GO biological process and KEGG pathway enrichment section, the enrichment strategy is unclear and the results are unreliable. Four of the top five of the KEGG pathway (Pathways in cancer, Pancreatic cancer, Bladder cancer, Colorectal cancer) are associated with cancer, which is not relevant to what we are studying.

At the molecular docking part, there are also some problems. Molecular docking is a process through which small molecules are docked into the macromolecular structures for scoring their complementary values at the binding sites (Saikia & Bordoloi, 2019) . The reliability of molecular docking depends on the accuracy of the adopted scoring function, and the scoring function can be used to determine the binding mode and site of a ligand, predict binding affinity and identify the potential drug leads for a given protein target (Li, Fu, & Zhang, 2019) . However, there is no universal scoring algorithm for each molecular docking calculation (Cheng, Li, Li, Liu, & Wang, 2009; Li et al., 2019; Saikia & Bordoloi, 2019) . Moreover, the docking score is only a relative reference value, and there is no literature supporting that the docking score is greater than three was considered a stable compound binding to the protein.

Finally, the active components identified by the author, such as quercetin, kaempferol, luteolin, are widely distributed in a variety of plants, and a large number of network pharmacology studies have identified quercetin, kaempferol, and luteolin, among others, as candidate molecules for COVID-19 (Huang, Bai, He, Xie, & Zhou, 2020; Xia et al., 2020; Gu et al., 2021; Niu et al., 2021; Ye et al., 2021) . It is highly unreliable. The same molecules being repeatedly found may not indicate an actual result, but instead, they may be due to non-specific interactions by particular molecules. The small molecules above are pan-assay interference compounds, and further experiments are needed to determine whether they have anti-pulmonary fibrosis effects.

COVID-19 remains a global public health problem that places a heavy burden on humanity. The development of anti-COVID-19 drugs is urgent, but more attention should be paid to the issues discussed above.

CJ put forward this view and mainly completed this manuscript. HC and XP discussed the topic and provided some help. GT critically revised the manuscript.

This study was funded by the Health and Family Planning Commission of Sichuan Province (Grant no. 18PJ104).

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The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.