Molecular docking simulation reveals ACE2 polymorphisms that may increase the affinity of ACE2 with the SARS-CoV-2 Spike protein.

Biochimie
Matteo CalcagnilePietro Alifano

Abstract

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.

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Citations

Feb 12, 2021·International Journal of Molecular Sciences·Bruno O VilloutreixAbdel-Majid Khatib
Feb 5, 2021·International Journal of Environmental Research and Public Health·Antonella De DonnoPietro Alifano
Feb 20, 2021·Infection, Genetics and Evolution : Journal of Molecular Epidemiology and Evolutionary Genetics in Infectious Diseases·Behnaz BakhshandehZohreh Jahanafrooz
May 3, 2021·Archives of Virology·Seyed Mohammad Ali HashemiJamal Sarvari
Aug 24, 2021·Immunobiology·Juliana M SerpeloniLuciane R Cavalli
May 19, 2021·Pharmacogenetics and Genomics·Birte MöhlendickAndreas Kribben
Sep 2, 2021·Biosafety and Health·Rui-Ting Li, Cheng-Feng Qin
Sep 22, 2021·Signal Transduction and Targeted Therapy·Hao DengLamei Yuan

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Methods Mentioned

BETA
X-ray

Software Mentioned

SwarmDock
Chimera
HDOCK
MODELLER
PRODIGY
GnomAD
QMEANDisCo
MolProbity
FireDock
Clustal Omega

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