Journal
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
Volume 13, Issue 4, Pages 766-777Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s12539-021-00462-3
Keywords
SARS-CoV-2; SARS-CoV; Human ACE2; MM-PBSA; Molecular simulation
Categories
Funding
- Ministry of Science and Technology of China [2016YFA0501703]
- National Natural Science Foundation of China [61832019, 61503244]
- Science and Technology Commission of Shanghai Municipality [19430750600]
- Natural Science Foundation of Henan Province [162300410060]
- SJTU JiRLMDS Joint Research Fund at Shanghai Jiao Tong University [YG2017ZD14, ZH2018QNA41, YG2019GD01, YG2019ZDA12]
- Joint Research Funds for Medical and Engineering and Scientific Research at Shanghai Jiao Tong University [YG2017ZD14, ZH2018QNA41, YG2019GD01, YG2019ZDA12]
- Open Funding Project of State Key Laboratory of Microbial Metabolism [MMLKF21-11]
- Shanghai cryogenic biomedical technology professional service platform [18DZ2295700]
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The human cathelicidin LL37 shows stronger binding to human ACE2 compared to HD5, indicating its potential as an anti-SARS-CoV-2 peptide. Investigations on the molecular interactions and thermodynamic stability suggest its possible inhibitory effect against the virus, proposing a promising therapeutic strategy.
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. [Graphics]
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