Your browser doesn't support javascript.
From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field.
Agosta, Federica; Kellogg, Glen E; Cozzini, Pietro.
  • Agosta F; Molecular Modeling Laboratory, Food and Drug Department, University of Parma, Parco Area delle Scienze 17/A, 43124, Parma, Italy.
  • Kellogg GE; Department of Medicinal Chemistry and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, 3298-0133, Richmond, VG, USA.
  • Cozzini P; Molecular Modeling Laboratory, Food and Drug Department, University of Parma, Parco Area delle Scienze 17/A, 43124, Parma, Italy. pietro.cozzini@unipr.it.
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).
Subject(s)
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

Similar

MEDLINE

...
LILACS

LIS


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