HD5 and LL-37 Inhibit SARS-CoV and SARS-CoV-2 Binding to Human ACE2 by Molecular Simulation.
Daixi LiPeiqin ChenTing ShiAamir MehmoodJingfei QiuPublished in: Interdisciplinary sciences, computational life sciences (2021)
The coronavirus (COVID-19) pandemic is still spreading all over the world. As reported, angiotensin-converting enzyme-2 (ACE2) is a receptor of SARS-CoV-2 spike protein that initializes viral entry into host cells. Previously, the human defensin 5 (HD5) has been experimentally confirmed to be functional against the SARS-CoV-2. The present study proposes a human cathelicidin known as LL37 that strongly binds to the carboxypeptidase domain of human ACE2 compared to HD5. Therefore, LL37 bears a great potential to be tested as an anti-SARS-CoVD-2 peptide. We investigated the molecular interactions formed between the LL37 and ACE2 as well as HD5 and ACE2 tailed by their thermodynamic stability. The MM-PBSA and free energy landscape analysis outcomes confirmed its possible inhibitory effect against the SARS-CoV-2. The results obtained here could help propose a promising therapeutic strategy against the havoc caused by SARS-CoV-2 infections.
Keyphrases
- sars cov
- angiotensin converting enzyme
- endothelial cells
- respiratory syndrome coronavirus
- angiotensin ii
- induced pluripotent stem cells
- pluripotent stem cells
- type diabetes
- oxidative stress
- adipose tissue
- induced apoptosis
- binding protein
- metabolic syndrome
- insulin resistance
- coronavirus disease
- single cell
- cell proliferation
- cell death
- climate change
- small molecule
- atomic force microscopy