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CoMFA study of distamycin analogs binding to the minor-groove of DNA: a unified model for broad-spectrum activity.
- Source :
-
Journal of molecular modeling [J Mol Model] 2007 Oct; Vol. 13 (10), pp. 1099-108. Date of Electronic Publication: 2007 Aug 10. - Publication Year :
- 2007
-
Abstract
- A 3D-QSAR analysis has been carried out by comparative molecular field analysis (CoMFA) on a series of distamycin analogs that bind to the DNA of drug-resistant bacterial strains MRSA, PRSP and VSEF. The structures of the molecules were derived from the X-ray structure of distamycin bound to DNA and were aligned using the Database alignment method in Sybyl. Statistically significant CoMFA models for each activity were generated. The CoMFA contours throw light on the structure activity relationship (SAR) and help to identify novel features that can be incorporated into the distamycin framework to improve the activity. Common contours have been gleaned from the three models to construct a unified model that explains the steric and electrostatic requirements for antimicrobial activity against the three resistant strains.
- Subjects :
- Antiviral Agents pharmacology
Chemistry, Pharmaceutical methods
Computer Simulation
Distamycins pharmacology
Drug Design
Models, Chemical
Models, Molecular
Models, Theoretical
Molecular Conformation
Quantitative Structure-Activity Relationship
Software
Static Electricity
Antiviral Agents chemistry
DNA chemistry
Distamycins chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 0948-5023
- Volume :
- 13
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- Journal of molecular modeling
- Publication Type :
- Academic Journal
- Accession number :
- 17690925
- Full Text :
- https://doi.org/10.1007/s00894-007-0234-3