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- Title
From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field.
- Authors
Agosta, Federica; Kellogg, Glen E.; Cozzini, Pietro
- Abstract
Evaluation of the intramolecular stability of proteins plays a key role in the comprehension of their biological behavior and mechanism of action. Small structural alterations such as mutations induced by single nucleotide polymorphism can impact biological activity and pharmacological modulation. Covid-19 mutations, that affect viral replication and the susceptibility to antibody neutralization, and the action of antiviral drugs, are just one example. In this work, the intramolecular stability of mutated proteins, like Spike glycoprotein and its complexes with the human target, is evaluated through hydropathic intramolecular energy scoring originally conceived by Abraham and Kellogg based on the "Extension of the fragment method to calculate amino acid zwitterion and side-chain partition coefficients" by Abraham and Leo in Proteins: Struct. Funct. Genet. 1987, 2:130 − 52. HINT is proposed as a fast and reliable tool for the stability evaluation of any mutated system. This work has been written in honor of Prof. Donald J. Abraham (1936–2021).
- Subjects
ABRAHAM (Biblical patriarch); KELLOGG Co.; PROTEIN stability; SINGLE nucleotide polymorphisms; PROTEINS; ANTIVIRAL agents; VIRAL replication; INTRAMOLECULAR forces
- Publication
Journal of Computer-Aided Molecular Design, 2022, Vol 36, Issue 11, p797
- ISSN
0920-654X
- Publication type
Article
- DOI
10.1007/s10822-022-00477-y