Combinatorial Virtual Library Screening Study of Transforming Growth Factor-β2-Chondroitin Sulfate System.
TGF-β2
chondroitin sulfate
glycosaminoglycans
growth factors
molecular dynamics
molecular modeling
protein–ligand interactions
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
14 Jul 2021
14 Jul 2021
Historique:
received:
08
06
2021
revised:
10
07
2021
accepted:
12
07
2021
entrez:
24
7
2021
pubmed:
25
7
2021
medline:
31
7
2021
Statut:
epublish
Résumé
Transforming growth factor-beta (TGF-β), a member of the TGF-β cytokine superfamily, is known to bind to sulfated glycosaminoglycans (GAGs), but the nature of this interaction remains unclear. In a recent study, we found that preterm human milk TGF-β2 is sequestered by chondroitin sulfate (CS) in its proteoglycan form. To understand the molecular basis of the TGF-β2-CS interaction, we utilized the computational combinatorial virtual library screening (CVLS) approach in tandem with molecular dynamics (MD) simulations. All possible CS oligosaccharides were generated in a combinatorial manner to give 24 di- (CS02), 192 tetra- (CS04), and 1536 hexa- (CS06) saccharides. This library of 1752 CS oligosaccharides was first screened against TGF-β2 using the dual filter CVLS algorithm in which the GOLDScore and root-mean-square-difference (RMSD) between the best bound poses were used as surrogate markers for in silico
Identifiants
pubmed: 34299163
pii: ijms22147542
doi: 10.3390/ijms22147542
pmc: PMC8305211
pii:
doi:
Substances chimiques
Transforming Growth Factor beta2
0
Chondroitin Sulfates
9007-28-7
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : NIH HHS
ID : HL107152
Pays : United States
Organisme : NIH HHS
ID : HL151333
Pays : United States
Organisme : NIH HHS
ID : CA241951
Pays : United States
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