Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
|ABSTRACT - Internet Electron. J. Mol. Des. January 2009, Volume 8, Number 1, 1-13|
QSAR Study on Coumarins as Antimeningoencephalitic Agents
Tarun Jha, Parna Chakrabortty, Nilanjan Adhikari, Amit Kumar Halder, and Milan Kumar Maity
Internet Electron. J. Mol. Des. 2009, 8, 1-13
Meningoencephalitis, caused by the virulent fungus Cryptococcus neoformans,
is an important cause of mortality in case of immunocompromised individuals,
and new antifungal agents are required to treat such infections.
Coumarins have antimeningoencephalitic activity, and here we report
our attempt to find out the structural features required for more active congeners.
In vitro antifungal activity of coumarins, expressed as
MIC50 values (μg/mL) was considered as the biological activity parameter.
QSAR study of the data set of coumarins was performed using different parameters,
namely physicochemical, topological, geometrical, constitutional,
and semiemperical quantum chemical descriptors as well as whole molecular descriptors.
Multiple regression analyses were performed to develop QSAR models.
The QSAR study highlights the atomic features and molecular descriptors,
information content descriptors, topological and constitutional descriptors
that affect the antifungal activity of these coumarin analogs.