ArticleMolecules (Basel, Switzerland)2022
Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 25 citations in OpenAlex.
- Cytotoxic Activity of Halymenia durvillaei against Cervical Cancer Cells: In Vitro and Computational Evidence.Cell biochemistry and biophysics · 2026Article
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- A computational simulation appraisal of banana lectin as a potential anti-SARS-CoV-2 candidate by targeting the receptor-binding domain.Journal, genetic engineering & biotechnology · 2023Article
- Chemico-pharmacological and computational studies ofHeliyon · 2023Article
- Computer-Aided Screening for Potential Coronavirus 3-Chymotrypsin-like Protease (3CLpro) Inhibitory Peptides from Putative Hemp Seed Trypsinized Peptidome.Molecules (Basel, Switzerland) · 2022Article
- An integrated understanding of the evolutionary and structural features of the SARS-CoV-2 spike receptor binding domain (RBD).International journal of biological macromolecules · 2022Article
- Phenolic Constituents fromMolecules (Basel, Switzerland) · 2022Article
- Bromelain: A Potent Phytomedicine.Cureus · 2022Review
- Role of natural products towards the SARS-CoV-2: A critical review.Annals of medicine and surgery (2012) · 2022Review
- Modern drug discovery applications for the identification of novel candidates for COVID-19 infections.Annals of medicine and surgery (2012) · 2022Review
- Comparative overview of emerging RNA viruses: Epidemiology, pathogenesis, diagnosis and current treatment.Annals of medicine and surgery (2012) · 2022Review
- Computational studies evidenced the potential of steroidal lactone to disrupt surface interaction of SARS-CoV-2 spike protein and hACE2.Computers in biology and medicine · 2022Article
- Comparative genomics, evolutionary epidemiology, and RBD-hACE2 receptor binding pattern in B.1.1.7 (Alpha) and B.1.617.2 (Delta) related to their pandemic response in UK and India.Infection, genetics and evolution : journal of molecular epidemiology and evolutionary genetics in infectious diseases · 2022Article
- Chemical and Pharmacological Profiling ofMolecules (Basel, Switzerland) · 2022Article
- Can the SARS-CoV-2 Omicron Variant Confer Natural Immunity against COVID-19?Molecules (Basel, Switzerland) · 2022Review
- Editorial: Emerging and old viral diseases: Antiviral drug discovery from medicinal plants.Frontiers in pharmacology · 2022Article
Corrections and comments
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Authors and funding
15 authors at 10 institutions in 5 countries.
Funding
Abstract
Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD) binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is a critical target for the development of antiviral agents. Recent studies have discovered that SARS-CoV-2 variants with mutations in the RBD have spread globally. The purpose of this in silico study was to determine the potential of a fruit bromelain-derived peptide. DYGAVNEVK. to inhibit the entry of various SARS-CoV-2 variants into human cells by targeting the hACE binding site within the RBD. Molecular docking analysis revealed that DYGAVNEVK interacts with several critical RBD binding residues responsible for the adhesion of the RBD to hACE2. Moreover, 100 ns MD simulations revealed stable interactions between DYGAVNEVK and RBD variants derived from the trajectory of root-mean-square deviation (RMSD), radius of gyration (Rg), and root-mean-square fluctuation (RMSF) analysis, as well as free binding energy calculations. Overall, our computational results indicate that DYGAVNEVK warrants further investigation as a candidate for preventing SARS-CoV-2 due to its interaction with the RBD of SARS-CoV-2 variants.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.