Usefulness of graphical invariants in quantitative structure–activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type
IR@IICB: CSIR-Indian Institute of Chemical Biology, Kolkata
View Archive Info| Field | Value | |
| Title |
Usefulness of graphical invariants
in quantitative structure–activity correlations
of tuberculostatic drugs of the isonicotinic acid hydrazide type
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| Creator |
Bagchi, Manish C
Maiti, Bhim Chandra Mills, Denise Basak, Subhash C |
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| Subject |
Drug Development/Diagnostics & Biotechnology
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| Description |
Quantitative structure–activity relationship
(QSAR) studies have been performed for a series of 2-
substituted isonicotinic acid hydrazides utilizing theoretical
molecular descriptors. 223 topological (topostructural
and topochemical) indices along with seven geometrical
descriptors were computed for the prediction of antibacterial
activity against Mycobacterium tuberculosis. Ridgeregression
models assessed by cross-validated R2 have
been formulated, and a comparative study on the relative
effectiveness of physicochemical vis-_-vis theoretical
molecular descriptors performed. The models developed
clearly indicate the supremacy of structure–activity over
property–activity relationships in the current study and
can be used to evaluate the potential tuberculostatic
activity of other INH derivatives, real or hypothetical
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| Date |
2004
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://www.eprints.iicb.res.in/447/1/JOURNAL_OF_MOLECULAR_MODELING%2C10(_2)%2C_102%2D111[72].pdf
Bagchi, Manish C and Maiti, Bhim Chandra and Mills, Denise and Basak, Subhash C (2004) Usefulness of graphical invariants in quantitative structure–activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type. Journal of Molecular Modeling, 10 (2). pp. 102-111. |
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| Relation |
http://dx.doi.org/10.1007/s00894-003-0173-6
http://www.eprints.iicb.res.in/447/ |
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