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Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-2673-075X
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2003 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 9, no 2, 77-83 p.Article in journal (Refereed) Published
Abstract [en]

We have recently shown that the anti-HIV activities of reverse transcriptase inhibitors can be related quantitatively to properties of the electrostatic potentials on their molecular surfaces. We now introduce the technique of using only segments of the drug molecules in developing such expressions. If an improved correlation is obtained for a given family of compounds, it would suggest that the segment being used plays a key role in the interaction. We demonstrate the procedure for three groups of drugs, two acting on reverse transcriptase and one on HIV protease. Segmental analysis is found to be definitely beneficial in one case, less markedly so in another, and to have a negative effect in the third. The last result indicates that major portions of the molecular surfaces are involved in the interactions and that the entire molecules need to be considered, in contrast to the first two examples, in which certain segments appear to be of primary importance. This initial exploratory study shows that segmental analysis can provide insight into the nature of the process being investigated, as well as possibly enhancing the predictive capability.

Place, publisher, year, edition, pages
2003. Vol. 9, no 2, 77-83 p.
Keyword [en]
molecular surface electrostatic potentials, segmental analysis, enzyme inhibition, human immunodeficiency virus, local ionization energies, viral infectivity, protease
URN: urn:nbn:se:kth:diva-22465DOI: 10.1007/s00894-002-0111-zISI: 000182601800001OAI: diva2:341163
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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