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NUCLEIC-ACID BINDING-DRUGS .10. A THEORETICAL-STUDY OF PROFLAVINE INTERCALATION INTO RNA AND DNA FRAGMENTS - COMPARISON WITH CRYSTALLOGRAPHIC RESULTS

ISLAM, S; NEIDLE, S; (1984) NUCLEIC-ACID BINDING-DRUGS .10. A THEORETICAL-STUDY OF PROFLAVINE INTERCALATION INTO RNA AND DNA FRAGMENTS - COMPARISON WITH CRYSTALLOGRAPHIC RESULTS. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE , 40 (Part 4) 424 - 429. 10.1107/S010876818400241X. Green open access

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Abstract

The minimum-energy structure for the interactions of the intercalation drug proflavine with the dinucleoside phosphates cytidylyl-3',5'-guanosine and deoxycytidylyl- 3',5'-deoxyguanosine have been found by means of a combination of computer graphics and empirical energy calculations. The minimum-energy positions for the drug, given the crystallographically observed nucleotide backbone conformations as starting points, are very close to the positions in the crystal structures of the complexes, with the intercalated proflavine molecule inserted from the majorgroove direction in each case. Alternative orientations for the drug were found to be much less stable. NMR studies in solution [Patel (1979). 2739-2754; Patel & Canuel (1977). Proc. Natl Acad. Sci. USA, 74, 2624-2628] are fully consistent with these observations. The finding in this study of close correspondence between observed and calculated structures for the drug complexes implies that the 'soft' parameterization of the force field used here, with its considerable advantages in computational speed over a more rigorous approach, may be especially helpful in combined molecular graphics and energetic approaches to drug-receptor binding.

Type: Article
Title: NUCLEIC-ACID BINDING-DRUGS .10. A THEORETICAL-STUDY OF PROFLAVINE INTERCALATION INTO RNA AND DNA FRAGMENTS - COMPARISON WITH CRYSTALLOGRAPHIC RESULTS
Open access status: An open access version is available from UCL Discovery
DOI: 10.1107/S010876818400241X
Publisher version: http://scripts.iucr.org/cgi-bin/paper?S01087681840...
Language: English
Additional information: Copyright © International Union of Crystallography
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > UCL School of Pharmacy
URI: https://discovery.ucl.ac.uk/id/eprint/1367107
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