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Molecular dynamic simulation reveals spider antimicrobial peptide Latarcin-1 and human eosinophil cationic protein as peptide inhibitors of SARS-CoV-2 variants.
Molecular dynamic simulation reveals spider antimicrobial peptide Latarcin-1 and human eosinophil cationic protein as peptide inhibitors of SARS-CoV-2 variants.
- Source :
-
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Jul; Vol. 42 (11), pp. 5858-5868. Date of Electronic Publication: 2023 Nov 08. - Publication Year :
- 2024
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Abstract
- COVID-19 has rapidly proliferated around 180 countries, and new cases are reported frequently. No peptide medication has been developed that can reliably block SARS-CoV-2 infection. The investigation focuses on the crucial host receptors angiotensin-converting enzyme 2 (ACE2) , which can bind receptor-binding domain (RBD) on the SARS-CoV-2 spike protein (S). To investigate the inhibitory effects of human Eosinophil Cationic Protein (hECP) and Latarcin-1 (L1)on SARS-CoV-2 infection, we have selected them as research subjects. Further, we ran extensive molecular dynamics simulations to bring the docked peptide-ACE2 complex into its equilibrium state. The outcomes were then evaluated with g_MMPBSA and interaction analysis. We have also considered the Delta and Omicron variants to examine these peptides' inhibitory effects. The experimental findings revealed an enhanced capability of L1 and hECP as SARS-CoV-2 inhibitors, occupying hot spots and numerous key residues in ACE2. These include ASP30, ASP38, GLU35 and GLU75, which significantly inhibit the binding of RBD and ACE2 and are effective against two common variants in a similar manner. In addition, this study can serve as a springboard for future research on SARS-CoV-2 inhibitors.Communicated by Ramaswamy H. Sarma.
- Subjects :
- Humans
Molecular Docking Simulation
COVID-19 virology
COVID-19 Drug Treatment
Animals
Binding Sites
Antimicrobial Peptides chemistry
Antimicrobial Peptides pharmacology
Antiviral Agents chemistry
Antiviral Agents pharmacology
Arthropod Proteins chemistry
Molecular Dynamics Simulation
SARS-CoV-2 drug effects
Angiotensin-Converting Enzyme 2 chemistry
Angiotensin-Converting Enzyme 2 metabolism
Eosinophil Cationic Protein chemistry
Eosinophil Cationic Protein metabolism
Spike Glycoprotein, Coronavirus chemistry
Spike Glycoprotein, Coronavirus metabolism
Protein Binding
Subjects
Details
- Language :
- English
- ISSN :
- 1538-0254
- Volume :
- 42
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Journal of biomolecular structure & dynamics
- Publication Type :
- Academic Journal
- Accession number :
- 37938133
- Full Text :
- https://doi.org/10.1080/07391102.2023.2274514