Pharmacophore Modeling and 3D-QSAR Study of Acridine Derivatives for the Development of Better Antileishmanial Agents
Nutan Chauhan, Ambarish Sharan Vidyarthi, Raju Poddar*
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Several experimental works have been performed to prove the effectiveness of acridine derivatives against Leishmania. A diverse set of 60 compounds with IC50 inhibition data was collected from literature references. Ligand based in silico pharmacophore mapping approach and partial least squares, using PHASE module of Schrodinger software package, were employed to construct Three Dimensional Quantitative Structure-Activity Relationship (3DQSAR) models for providing new insights to discover effective antileishmanials. In current study, a four point pharmacophore features, AADR, yielded a statistically significant model with r2 = 0.894, q2 = 0.66 for 5 PLS components with a good predictive correlation coefficient of r2 pred = 0.664. The proposed QSAR model will be useful to enhance the potency of the compound with the slight modification in functional groups at the favourable regions and help us to develop more effective lead compounds to cure leishmaniasis.