Montanari, C.A. and Tute, M.S. and Beezer, A.E. and Mitchell, J.C. (1996) Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index. Journal of Computer-Aided Molecular Design, 10 (1). pp. 67-73. ISSN 0920-654X.
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Results are presented for a QSAR analysis of bisamidines, using a similarity index as descriptor. The method allows for differences in conformation of bisamidines at the receptor site to be taken into consideration. In particular, it has been suggested by others that pentamidine binds in the minor groove of DNA in a so-called isohelical conformation, and our QSAR supports this suggestion. The molecular similarity index for comparison of molecules can be used as a parameter for correlating and hence rationalising the activity as well as suggesting the design of bioactive molecules. The studied compounds had been evaluated for potency against Leishmania mexicana amazonensis, and this potency was used as a dependent variable in a series of QSAR analyses. For the calculation of similarity indexes, each analogue was in turn superimposed on a chosen lead compound in a reference conformation, either extended or isohelical, maximising overlap and hence similarity by flexible fitting.
|Uncontrolled keywords:||QSAR; conformation; molecular similarity; bisamidines; pentamidine; electrotopological stale|
|Subjects:||Q Science > QP Physiology (Living systems) > QP517 Biochemistry
Q Science > QA Mathematics (inc Computing science) > QA 75 Electronic computers. Computer science
Q Science > QH Natural history > QH301 Biology
Q Science > QC Physics
Q Science > QP Physiology (Living systems) > QP506 Molecular biology
|Divisions:||Faculties > Science Technology and Medical Studies > School of Physical Sciences|
|Depositing User:||F.D. Zabet|
|Date Deposited:||11 Jun 2009 17:50|
|Last Modified:||11 Jun 2009 17:50|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/18698 (The current URI for this page, for reference purposes)|
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