ArticleChinese journal of integrative medicine2020
In Silico Screening of Potential Spike Glycoprotein Inhibitors of SARS-CoV-2 with Drug Repurposing Strategy.
Article in Chinese journal of integrative medicine, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers, 1 of them a synthesis that pooled it.
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Who cites it
32 citing papers in PubMed, 1 synthesis or guideline pooled it.
- The Spike of SARS-CoV-2: Uniqueness and Applications.Frontiers in immunology · 2021Pooled it
- Integrating multi-dimensional data to reveal the mechanisms and molecular targets of baikening granules for treatment of pediatric influenza.Frontiers in molecular biosciences · 2025Article
- A study on the effect of natural products against the transmission of B.1.1.529 Omicron.Virology journal · 2023Review
- Review
- Active Ingredients of Reduning Injection Maintain High Potency against SARS-CoV-2 Variants.Chinese journal of integrative medicine · 2023Article
- Potential Treatment of COVID-19 with Traditional Chinese Medicine: What Herbs Can Help Win the Battle with SARS-CoV-2?Engineering (Beijing, China) · 2022Review
- Identification of Diosmin and Flavin Adenine Dinucleotide as Repurposing Treatments for Monkeypox Virus: A Computational Study.International journal of molecular sciences · 2022Article
- Drug repurposing against SARS-CoV-2 using computational approaches.Drug discovery today · 2022Review
- SARS-CoV-2 rate of spread in and across tissue, groundwater and soil: A meshless algorithm for the fractional diffusion equation.Engineering analysis with boundary elements · 2022Article
- Combined deep learning and molecular docking simulations approach identifies potentially effective FDA approved drugs for repurposing against SARS-CoV-2.Computers in biology and medicine · 2022Article
- DrugDevCovid19: An Atlas of Anti-COVID-19 Compounds Derived by Computer-Aided Drug Design.Molecules (Basel, Switzerland) · 2022Review
- Novel Drug Design for Treatment of COVID-19: A Systematic Review of Preclinical Studies.The Canadian journal of infectious diseases & medical microbiology = Journal canadien des maladies infectieuses et de la microbiologie medicale · 2022Review
- Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study.Journal of biomolecular structure & dynamics · 2022Article
- Common cardiac medications potently inhibit ACE2 binding to the SARS-CoV-2 Spike, and block virus penetration and infectivity in human lung cells.Scientific reports · 2021Article
- Drug repurposing against SARS-CoV-1, SARS-CoV-2 and MERS-CoV.Future microbiology · 2021Article
- Exploring the interaction of quercetin-3-O-sophoroside with SARS-CoV-2 main proteins by theoretical studies: A probable prelude to control some variants of coronavirus including Delta.Arabian journal of chemistry · 2021Article
- Newly designed analogues from SARS-CoV inhibitors mimicking the druggable properties against SARS-CoV-2 and its novel variants.RSC advances · 2021Article
- Iterated Virtual Screening-Assisted Antiviral and Enzyme Inhibition Assays Reveal the Discovery of Novel Promising Anti-SARS-CoV-2 with Dual Activity.International journal of molecular sciences · 2021Article
- Small molecule therapeutics to destabilize the ACE2-RBD complex: A molecular dynamics study.Biophysical journal · 2021Article
- Insights into forsythia honeysuckle (Lianhuaqingwen) capsules: A Chinese herbal medicine repurposed for COVID-19 pandemic.Phytomedicine plus : international journal of phytotherapy and phytopharmacology · 2021Review
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
objectiveTo select potential molecules that can target viral spike proteins, which may potentially interrupt the interaction between the human angiotension-converting enzyme 2 (ACE2) receptor and viral spike protein by virtual screening.
methodsThe three-dimensional (3D)-coordinate file of the receptor-binding domain (RBD)-ACE2 complex for searching a suitable docking pocket was firstly downloaded and prepared. Secondly, approximately 15,000 molecular candidates were prepared, including US Food and Drug Administration (FDA)-approved drugs from DrugBank and natural compounds from Traditional Chinese Medicine Systems Pharmacology (TCMSP), for the docking process. Then, virtual screening was performed and the binding energy in Autodock Vina was calculated. Finally, the top 20 molecules with high binding energy and their Chinese medicine (CM) herb sources were listed in this paper.
resultsIt was found that digitoxin, a cardiac glycoside in DrugBank and bisindigotin in TCMSP had the highest docking scores. Interestingly, two of the CM herbs containing the natural compounds that had relatively high binding scores, Forsythiae fructus and Isatidis radix, are components of Lianhua Qingwen (), a CM formula reportedly exerting activity against severe acute respiratory syndrome (SARS)-Cov-2. Moreover, raltegravir, an HIV integrase inhibitor, was found to have a relatively high binding score.
conclusionsA class of compounds, which are from FDA-approved drugs and CM natural compounds, that had high binding energy with RBD of the viral spike protein. Our work provides potential candidates for other researchers to identify inhibitors to prevent SARS-CoV-2 infection, and highlights the importance of CM and integrative application of CM and Western medicine on treating COVID-19.
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