HD5 and LL-37 Inhibit SARS-CoV and SARS-CoV-2 Binding to Human ACE2 by Molecular Simulation.
Li. Daixi D; Chen. Peiqin P; Shi. Ting T; Mehmood. Aamir A; Qiu. Jingfei J
Key Findings
- LL‑37 shows stronger binding to ACE2’s carboxypeptidase domain than HD5 in simulations
- Molecular dynamics and free‑energy calculations predict a stable LL‑37‑ACE2 complex
- The study proposes LL‑37 as a potential anti‑COVID‑19 peptide based on these computational results
Practical Outcomes
- At this stage the findings are not ready for direct use; they mainly point to LL‑37 as a candidate for further lab and clinical testing. Biohackers should wait for experimental validation before considering any supplementation or dosing strategies.
Summary
A computer‑model study found that the natural peptide LL‑37 sticks to the part of the ACE2 protein that the coronavirus uses to get into cells, even better than another peptide called HD5. This suggests LL‑37 might be able to block the virus from attaching, but the work is only theoretical and hasn’t been tested in people yet.
Abstract
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.
Study Information
pubmed
2021
2021-08-07T00:00:00.000Z
10.1007/s12539-021-00462-3
27
40