We develop fully glycosylated computational models of ACE2-Fc fusion proteins which are promising targets for a COVID-19 therapeutic. These models are tested in their interaction with a fragment of the receptor-binding domain (RBD) of the Spike Protein S of the SARS-CoV-2 virus, via atomistic molecular dynamics simulations. We see that some ACE2 glycans interact with the S fragments, and glycans are influencing the conformation of the ACE2 receptor. Additionally, we optimize algorithms for protein glycosylation modelling in order to expedite future model development. All models and algorithms are openly available.
All Keywords
【초록키워드】 COVID-19, ACE2, glycosylation, ACE2 receptor, SARS-CoV-2 virus, molecular dynamics, Spike protein, glycans, Protein, Receptor-binding domain, RBD, Algorithm, therapeutic, target, targets, molecular, fusion protein, ACE2-Fc, glycan, Interaction, fragment of, Spike Protein S, Algorithms, conformation, fragment, tested, develop, the receptor-binding domain, glycosylated, the Spike, the SARS-CoV-2 virus, 【제목키워드】 molecular, fusion protein, development, ACE2-Fc, Interaction, binding domain, glycosylated, the SARS-CoV-2,
【초록키워드】 COVID-19, ACE2, glycosylation, ACE2 receptor, SARS-CoV-2 virus, molecular dynamics, Spike protein, glycans, Protein, Receptor-binding domain, RBD, Algorithm, therapeutic, target, targets, molecular, fusion protein, ACE2-Fc, glycan, Interaction, fragment of, Spike Protein S, Algorithms, conformation, fragment, tested, develop, the receptor-binding domain, glycosylated, the Spike, the SARS-CoV-2 virus, 【제목키워드】 molecular, fusion protein, development, ACE2-Fc, Interaction, binding domain, glycosylated, the SARS-CoV-2,
우리는 COVID-19 치료제의 유망한 표적인 ACE2-Fc 융합 단백질의 완전히 글리코실화된 컴퓨터 모델을 개발합니다. 이 모델은 원자 분자 역학 시뮬레이션을 통해 SARS-CoV-2 바이러스의 스파이크 단백질 S의 수용체 결합 도메인(RBD) 단편과의 상호 작용에서 테스트됩니다. 우리는 일부 ACE2 글리칸이 S 단편과 상호작용하고 글리칸이 ACE2 수용체의 형태에 영향을 미친다는 것을 알 수 있습니다. 또한 향후 모델 개발을 촉진하기 위해 단백질 글리코실화 모델링 알고리즘을 최적화합니다. 모든 모델과 알고리즘을 공개적으로 사용할 수 있습니다.