ArticleBiochemistry and biophysics reports2021
In silico investigation of potential inhibitors to main protease and spike protein of SARS-CoV-2 in propolis.
Article in Biochemistry and biophysics reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers, 1 of them a synthesis that pooled it.
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Who cites it
22 citing papers in PubMed, 1 synthesis or guideline pooled it, 50 citations in OpenAlex.
- Potential effects of propolis and honey in COVID-19 prevention and treatment: A systematic review of in silico and clinical studies.Journal of integrative medicine · 2022Pooled it
- Curcumin-Based Virtual Screening Identifies Inhibitors of SARS-CoV-2 Spike Protein and ACE2 Receptor Binding.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2026Article
- Article
- Revealing Propolis Potential Activity on Inhibiting Estrogen Receptor and Heat Shock Protein 90 Overexpressed in Breast Cancer by Bioinformatics Approaches.Bioinformatics and biology insights · 2024Article
- New insights of propolis nanoformulation and its therapeutic potential in human diseases.ADMET & DMPK · 2024Review
- Biosynthesis and Anticancer Activity of Genistein Glycoside Derivatives.Anti-cancer agents in medicinal chemistry · 2024Review
- Cluster-based text mining for extracting drug candidates for the prevention of COVID-19 from the biomedical literature.Journal of Taibah University Medical Sciences · 2023Article
- The Effects of Propolis on Viral Respiratory Diseases.Molecules (Basel, Switzerland) · 2023Review
- Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19.Heliyon · 2022Review
- Propolis: An update on its chemistry and pharmacological applications.Chinese medicine · 2022Review
- Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods.Computers in biology and medicine · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Computational Study of Asian Propolis Compounds as Potential Anti-Type 2 Diabetes Mellitus Agents by Using Inverse Virtual Screening with the DIA-DB Web Server, Tanimoto Similarity Analysis, and Molecular Dynamic Simulation.Molecules (Basel, Switzerland) · 2022Article
- Implication of in silico studies in the search for novel inhibitors against SARS-CoV-2.Archiv der Pharmazie · 2022Review
- The antiviral and immunomodulatory activities of propolis: An update and future perspectives for respiratory diseases.Medicinal research reviews · 2022Review
- Pea eggplant (PeerJ · 2022Article
- Atorvastatin Effectively Inhibits Ancestral and Two Emerging Variants of SARS-CoV-2Frontiers in microbiology · 2022Article
- Experimental Evidence for Therapeutic Potentials of Propolis.Nutrients · 2021Review
- Potential inhibitors for SARS-CoV-2 Mpro from marine compounds.RSC advances · 2021Article
- Antiviral, Antibacterial, Antifungal, and Antiparasitic Properties of Propolis: A Review.Foods (Basel, Switzerland) · 2021Review
Corrections and comments
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Authors and funding
11 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Docking analysis of propolis's natural compound was successfully performed against SARS-CoV-2 main protease (Mpro) and spike protein subunit 2 (S2). Initially, the propolis's protein was screened using chromatography analysis and successfully identified 22 compounds in the propolis. Four compounds were further investigated, i.e., neoblavaisoflavone, methylophiopogonone A, 3'-Methoxydaidzin, and genistin. The binding affinity of 3'-Methoxydaidzin was -7.7 kcal/mol, which is similar to nelfinavir (control), while the others were -7.6 kcal/mol. However, we found the key residue of Glu A:166 in the methylophiopogonone A and genistin, even though the predicted binding energy slightly higher than nelfinavir. In contrast, the predicted binding affinity of neoblavaisoflavone, methylophiopogonone A, 3'-Methoxydaidzin, and genistin against S2 were -8.1, -8.2, -8.3, and -8.3 kcal/mol, respectively, which is far below of the control (pravastatin, -7.3 kcal/mol). Instead of conventional hydrogen bonding, the π bonding influenced the binding affinity against S2. The results reveal that this is the first report about methylophiopogonone A, 3'-Methoxydaidzin, and genistin as candidates for anti-viral agents. Those compounds can then be further explored and used as a parent backbone molecule to develop a new supplementation for preventing SARS-CoV-2 infections during COVID-19 outbreaks.
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