Structural and Functional Impacts of SARS-CoV-2 Spike Protein Mutations: Insights From Predictive Modeling and Analytics.

ABSTRACT:

Background

The COVID-19 pandemic requires a deep understanding of SARS-CoV-2, particularly how mutations in the spike receptor-binding domain (RBD) chain E affect its structure and function. Current methods lack comprehensive analysis of these mutations at different structural levels.

Objective

This study aims to analyze the impact of specific COVID-19-associated point mutations (N501Y, L452R, N440K, K417N, and E484A) on the SARS-CoV-2 spike RBD structure and function using predictive modeling, including a graph-theoretic model, protein modeling techniques, and molecular dynamics simulations.

Methods

The study used a multitiered graph-theoretic framework to represent protein structure across 3 interconnected levels. This model incorporated 19 top-level vertices, conne

SUBMITTER: Netsey EK 

PROVIDER: S-EPMC12685290 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature