HINT, a code for understanding the interaction between biomolecules: a tribute to Donald J. Abraham.
HINT
LogP
hydrophatic interactions
protein–DNA complexes
protein–ligand
protein–protein
water thermodynamics
Journal
Frontiers in molecular biosciences
ISSN: 2296-889X
Titre abrégé: Front Mol Biosci
Pays: Switzerland
ID NLM: 101653173
Informations de publication
Date de publication:
2023
2023
Historique:
received:
27
03
2023
accepted:
24
05
2023
medline:
23
6
2023
pubmed:
23
6
2023
entrez:
23
6
2023
Statut:
epublish
Résumé
A long-lasting goal of computational biochemists, medicinal chemists, and structural biologists has been the development of tools capable of deciphering the molecule-molecule interaction code that produces a rich variety of complex biomolecular assemblies comprised of the many different simple and biological molecules of life: water, small metabolites, cofactors, substrates, proteins, DNAs, and RNAs. Software applications that can mimic the interactions amongst all of these species, taking account of the laws of thermodynamics, would help gain information for understanding qualitatively and quantitatively key determinants contributing to the energetics of the bimolecular recognition process. This, in turn, would allow the design of novel compounds that might bind at the intermolecular interface by either preventing or reinforcing the recognition. HINT, hydropathic interaction, was a model and software code developed from a deceptively simple idea of Donald Abraham with the close collaboration with Glen Kellogg at Virginia Commonwealth University. HINT is based on a function that scores atom-atom interaction using LogP, the partition coefficient of any molecule between two phases; here, the solvents are water that mimics the cytoplasm milieu and octanol that mimics the protein internal hydropathic environment. This review summarizes the results of the extensive and successful collaboration between Abraham and Kellogg at VCU and the group at the University of Parma for testing HINT in a variety of different biomolecular interactions, from proteins with ligands to proteins with DNA.
Identifiants
pubmed: 37351551
doi: 10.3389/fmolb.2023.1194962
pii: 1194962
pmc: PMC10282649
doi:
Types de publication
Journal Article
Review
Langues
eng
Pagination
1194962Informations de copyright
Copyright © 2023 Kellogg, Marabotti, Spyrakis and Mozzarelli.
Déclaration de conflit d'intérêts
The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
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