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Molecular docking simulation reveals ACE2 polymorphisms that may increase the affinity of ACE2 with the SARS-CoV-2 Spike protein
Biochimie ( IF 3.9 ) Pub Date : 2020-11-09 , DOI: 10.1016/j.biochi.2020.11.004
Matteo Calcagnile , Patricia Forgez , Antonio Iannelli , Cecilia Bucci , Marco Alifano , Pietro Alifano

There is increasing evidence that ACE2 gene polymorphism can modulate the interaction between ACE2 and the SARS-CoV-2 spike protein affecting the viral entry into the host cell, and/or contribute to lung and systemic damage in COVID-19. Here we used in silico molecular docking to predict the effects of ACE2 missense variants on the interaction with the spike protein of SARS-CoV-2. HDOCK and FireDock simulations identified 6 ACE2 missense variants (I21T, A25T, K26R, E37K, T55A, E75G) with higher affinity for SARS-CoV-2 Spike protein receptor binding domain (RBD) with respect to wild type ACE2, and 11 variants (I21V, E23K, K26E, T27A, E35K, S43R, Y50F, N51D, N58H, K68E, M82I) with lower affinity. This result supports the hypothesis that ACE2 genetic background may represent the first “genetic gateway” during the disease progression.



中文翻译:

分子对接模拟显示ACE2多态性可能会增加ACE2与SARS-CoV-2 Spike蛋白的亲和力

越来越多的证据表明ACE2基因多态性可以调节ACE2与SARS-CoV-2突突蛋白之间的相互作用,从而影响病毒进入宿主细胞,和/或导致COVID-19中的肺和全身性损伤。在这里我们用分子对接,以预测ACE2错义变体对与SARS-CoV-2突突蛋白相互作用的影响。HDOCK和FireDock模拟确定了6种ACE2错义变体(I21T,A25T,K26R,E37K,T55A,E75G)相对于野生型ACE2对SARS-CoV-2 Spike蛋白受体结合域(RBD)具有更高的亲和力,以及11个变体( I21V,E23K,K26E,T27A,E35K,S43R,Y50F,N51D,N58H,K68E,M82I),亲和力较低。该结果支持以下假设:ACE2遗传背景可能代表疾病进展期间的第一个“遗传途径”。

更新日期:2020-11-12
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