Molecular modelling of the interaction of carbocyclic analogues of netropsin and distamycin with d[CGCGAATTCGCG]2

• Autorzy: Bielawski K. , Bielawska A. , Bartulewicz D. , Rozanski A.
• Języki publikacji: EN

Abstrakty

EN

A molecular mechanics and molecular dynamics approach was used to examine the structure of complexes formed between the d(CGCGAATTCGCG)2 duplex and netropsin, distamycin, and four carbocyclic analogues of netropsin and distamycin (1-4). The resulting structures of the ligand-DNA model complexes and their energetics were examined. It is predicted that the compounds 1-4 should have a decreased affinity for the minor groove of AT-rich regions in comparison to netropsin and distamycin. From the energetic analysis it appears that van der Waals and electrostatic interactions are more important than specific hydrogen bonds in stabilizing the ligand-duplex complexes. We predict that compounds 1 and 2 are effectively isohelical with the DNA minor groove. The superior DNA-binding afforded by 1 and 2 in comparison to 3 and 4 results from their more effective penetration into the minor groove and smaller perturbation of molecular structure upon complex formation.

Słowa kluczowe

EN

molecular modelling; DNA-ligand interaction; interaction; nucleic acid; netropsin; distamycin; carbocyclic analogue; molecular dynamics

• Wydawca: -
• Czasopismo: Acta Biochimica Polonica
• Rocznik: 2000
• Tom: 47
• Numer: 3
• Opis fizyczny: p.855-866,fig.

Twórcy

autor

Bielawski K.

• Medical Academy, 15-230 Bialystok 8, J.Kilinskiego 1, Poland

autor

Bielawska A.

autor

Bartulewicz D.

autor

Rozanski A.

Bibliografia

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