EXPLORING THE STRUCTURAL INSIGHTS OF
INDOLE-7-CARBOXAMIDES AS ANTI-HIV AGENTS
VEERASAMY RAVICHANDRAN*, SIVADASAN SHALINI, KRISHNAMOORTHY
VENKATESKUMAR, SOKKALINGAM ARUMUGAM DHANARAJ
Faculty of Pharmacy, AIMST University, Semeling – 08100, Kedah, Malaysia
*corresponding author: phravi75@rediffmail.com
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Abstract:
Indole derivatives have been widely reported as anti-HIV agents. In this study, we have developed QSAR (2D and 3D)
models and pharmacophore hypothesis for a series of indole-7-carboxamides to predict their ideal characteristics as potential
anti-HIV agents. CS Chem Office 2004 and Vlife MDS 4.3 software were used for modelling and models development.
Some of the statistical parameters were calculated by using QSARINS (www.qsar.it). We have used MLR and PLS
techniques to develop QSAR models. The developed QSAR models were found to be statistically significant based on
internal and external validation parameters. The developed 2D QSAR study model indicated the importance of the
descriptors like count of number of carbon atom separated from any sulphur atom by 7 bond distances in a molecule, dipole
moment, Most-ve Potential and Most+ve Potential of molecule on their anti-HIV activity. Further, 3D QSAR study suggested
that the presence of electrostatic and steric field descriptors significantly affects the anti-HIV ability of indole-7-
carboxamides. The generated pharmacophore hypothesis proved the significance of aromatic and hydrogen bond acceptor
features. It can be concluded that the proposed models explained the relationship of the physicochemical, steric, electrostatic
and hydrophobic properties of indole-7-carboxamides with their anti-HIV activity and these can be used as guidance for
synthesis of new anti-HIV agents.

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