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HGNC Genes

SARS-CoV-2 proteins

NSP5 (2)

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    Chemical composition and pharmacological mechanism of Ephedra-Glycyrrhiza drug pair  against coronavirus disease 2019 MESHD ( COVID-19 MESHD)

    Authors: Qin Qiu; Mingyue Li; Haowen Lin; Shilin Cao; Qu Wang; Xiaoling Li; Zishi Chen; Wenhao Jiang; Yuge Huang; Hui Luo; lianxiang luo

    doi:10.21203/rs.3.rs-46829/v1 Date: 2020-07-21 Source: ResearchSquare

    Background:  Coronavirus disease 2019 MESHD ( COVID-19 MESHD) is currently spreading all over the world, and the prospect of a very rapid increase in COVID-19 MESHD cases prompted us to seek effective antiviral therapeutics, from the identification of possible drugs to their potential mechanisms. Purpose: The aim of this study was to explore the efficacy of the Ephedra-Glycyrrhiza (EG) drug pair on coronavirus disease 2019 MESHD ( COVID-19 MESHD) by network pharmacology and molecular docking. Methods: The main active compounds, target information, meridians and properties of EG were obtained through the TCMSP and ETCM databases. The targeted information of COVID-19 MESHD was acquired from the GeneCards database. EG drug pair applied diseases were analysed by DAVID and the drug-bank database, and visualized by Rstudio and Cytoscape 3.7.2. Then, we carried out targeted intersection of the EG drug pair and COVID-19 MESHD to map the compound-target-disease interactions and visualize them with Cytoscape 3.7.2 and Venny 2.1. In addition, the enrichment analysis of the GO and KEGG pathways were visualized with Rstudio and PathVisio software through the DAVID database. Finally, we carried out the molecular docking of the EG active compounds with M hydrolase ( Mpro PROTEIN), spike protein (S PROTEIN S protein HGNC) and angiotensin-converting enzyme 2 HGNC ( ACE2 HGNC), and the binding modes between GE and the protein were verified via molecular dynamics (MD) simulation. Results: We identified 112 active EG compounds by network pharmacological analysis. Drug pair enrichment analysis demonstrated that these compounds may participate in the cAMP, PI3K-Akt, JAK-STAT and chemokine signalling pathways, which had a high correlation with respiratory system, nervous system, blood circulation system and digestive system related diseases. Pathway analysis between EG and COVID-19 MESHD showed that the key targets were TNF HGNC, IL2 HGNC, FOS HGNC, ALB HGNC and PTGS2 HGNC. They may regulate the PI3K-Akt signalling pathway and natural killer cell-mediated cytotoxicity MESHD to play roles in immune regulation, organ protection, antiviral, immune regulation, and organ protection as well as having antiviral effects. Molecular docking results showed that the active EG compounds bind well to Mpro PROTEIN, S protein HGNC S protein PROTEIN and ACE2 HGNC. The binding modes between the active compounds of the EG and protein were verified via MD simulation. Conclusion: The EG drug pair can treat COVID-19 MESHD through multiple targets and pathways, which can provide a theoretical basis for further study of the mechanism of action of the EG drug pair on COVID-19 MESHD.

    In silico Drug Repurposing for COVID-19 MESHD: Targeting SARS-CoV-2 Proteins through Docking and Quantum Mechanical Scoring

    Authors: Claudio Cavasotto; Juan Di Filippo

    doi:10.26434/chemrxiv.12110199.v2 Date: 2020-05-18 Source: ChemRxiv

    In December 2019, an infectious disease MESHD caused by the coronavirus SARS-CoV-2 appeared in Wuhan, China. This disease ( COVID-19 MESHD) spread rapidly worldwide, and on March 2020 was declared a pandemic by the World Health Organization (WHO). Today, more than 4.7 million people have been infected, with almost 320,000 casualties, while no vaccine nor antiviral drug is in sight. The development of a vaccine might take at least a year, and even longer for a novel drug; thus, finding a new use to an old drug (drug repurposing) could be the most effective strategy. We present a high-throughput docking approach using a novel quantum mechanical scoring for screening a chemical library of ~11,500 molecules built from FDA-approved drugs and compounds undergoing clinical trials, against three SARS-CoV-2 target proteins: the spike or S PROTEIN S-protein HGNC, and two proteases, the main PROTEIN protease and the papain-like PROTEIN protease. The S-protein PROTEIN S-protein HGNC binds directly to the Angiotensin Converting Enzyme 2 receptor of the human host cell surface, while the two proteases process viral polyproteins. Following the analysis of our structure-based virtual screening, we propose several structurally diverse compounds that could display antiviral activity against SARS-CoV-2. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against COVID-19 MESHD.

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MeSH Disease
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SARS-CoV-2 Proteins


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