From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field.
J Comput Aided Mol Des
; 36(11): 797-804, 2022 11.
Article
in English
| MEDLINE | ID: covidwho-2094694
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, 2130 - 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).
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Oncogene Proteins
/
Spike Glycoprotein, Coronavirus
Type of study:
Experimental Studies
/
Prognostic study
Limits:
Humans
Language:
English
Journal:
J Comput Aided Mol Des
Journal subject:
Molecular Biology
/
Biomedical Engineering
Year:
2022
Document Type:
Article
Affiliation country:
S10822-022-00477-y
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