A simple and easy way to prevent COVID-19

A recent article, “Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods” found that hesperidin may bind to the receptor binding domain (RBD) of COVID-19 to disrupt the interaction between RBD and ACE2 (human receptor of COVID-19).

Here are its abstract and related content:

“Abstract

SARS-CoV-2 has caused tens of thousands of infections and more than one thousand deaths. There are currently no registered therapies for treating coronavirus infections. Because of time consuming process of new drug development, drug repositioning may be the only solution to the epidemic of sudden infectious diseases. We systematically analyzed all the proteins encoded by SARS-CoV-2 genes, compared them with proteins from other coronaviruses, predicted their structures, and built 19 structures that could be done by homology modeling. By performing target-based virtual ligand screening, a total of 21 targets (including two human targets) were screened against compound libraries including ZINC drug database and our own database of natural products. Structure and screening results of important targets such as 3-chymotrypsin-like protease (3CLpro), Spike, RNA-dependent RNA polymerase (RdRp), and papain like protease (PLpro) were discussed in detail. In addition, a database of 78 commonly used anti-viral drugs including those currently on the market and undergoing clinical trials for SARS-CoV-2 was constructed. Possible targets of these compounds and potential drugs acting on a certain target were predicted. This study will provide new lead compounds and targets for further in vitro and in vivo studies of SARS-CoV-2, new insights for those drugs currently ongoing clinical studies, and also possible new strategies for drug repositioning to treat SARS-CoV-2 infections.

Graphical abstract

Twenty structures including 19 SARS-CoV-2 targets and one human target were built by homology modeling. Library of ZINC drug database, natural products, 78 anti-viral drugs were screened against these targets plus human ACE2. This study provides drug repositioning candidates and targets for further in vitro and in vivo studies of SARS-CoV-2.

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3. Results

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However, most of above compounds were not predicted to bind with the binding interface of the Spike–ACE2 complex. The only compound that could target the binding interface between Spike and ACE2 was hesperidin, as shown in Fig. 6A. Hesperidin was predicted to lie on the middle shallow pit of the surface of RBD of Spike, where the dihydroflavone part of the compound went parallel with the β-6 sheet of RBD. And the sugar part was inserted into the shallow pit in the direction away from ACE2, where a few hydrophobic amino acids, including Tyr436, Try440, Leu442, Phe443, Phe476, Try475, Try481 and Tyr49 form a relatively hydrophobic shallow pocket to contain the compound (Fig. 6B). Hydrogen bonding was predicted between Tyr440 and the compound. By superimposing the ACE2–RBD complex to the hesperidin–RBD complex, a distinct overlap of hesperidin with the interface of ACE2 could be observed (Fig. 6C), suggesting hesperidin may disrupt the interaction of ACE2 with RBD.

Figure 6. Low-energy binding conformation of hesperidin bound to Spike RBD generated by molecular docking. (A) Hesperidin was fitted into the shallow pocket in the surface of SARS-CoV-2 Spike RBD. (B) Detailed view of hesperidin binding in the pocket of Spike RBD. (C) Hesperidin blocks the interface of ACE2 and Spike RBD binding (Supporting PDB file SARS_CoV-2 _Spike_RBD_homo_Hesperidin.pdb)…”

Based on the above findings and thousands year practice of Chinese medicine, a simple and easy way to prevent COVID-19 is introduced. Since hesperidin is rich in the citrus peel, mandarin candy, orange jam, lemon tea (with peel), grapefruit candy (with peel) may be effective. Orange jam and lemon tea are also easy to be made at home. Especially in California, where oranges and lemons are produced, it is easy to get and make at home. Help yourself!

 

 

 

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谢分享。