Complementary Pocket and Network-Based Approach to Search for Spike Protein Allosteric Pocket Sites
Ronny L. Cheng,
Jerwin C. Quirante,
Louise Erika Z. Vargas
et al.
Abstract:COVID-19 is a persistent public health concern due to the emergence of more virulent and contagious variants resulting from mutations in the spike protein. The spike protein in newer variants, including Delta and Omicron, may be less sensitive to neutralizing antibodies and have a more favorable binding environment to the human ACE2 receptor. In the interest of identifying anti-COVID-19 allosteric drugs, a networkbased approach based on coarse-grained molecular dynamics (CGMD) simulations, in complement to poc… Show more
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