Design and synthesis of some new heterocyclic benzylidene hydrazide derivatives for their antileishmanial activity

Yıl 2013, Cilt: 17 Sayı: 2, 131 - 137, 07.03.2014

Ritesh Bhole , Prashant Patil Pritam Agale Sanjay Wate

Öz

ABSTRACT: Benzylidene hydrazide is a highly active moiety against Leishmania donovani,
and has become a core structure for the design of new antileishmanial agents. The
5-nitrothiophen-2-yl-benzylidene hydrazide derivative presents a potent IC50 value. With
this background, it is attempted to discern the structural and physicochemical requirements
for the inhibition of Leishmania donovani. The techniques of quantitative structure activity
relationship and docking are valuable molecular modeling tools for drug design. In the
present study, 3-DQSAR of some Leishmania donovani inhibitors was carried out using VLife
MDS, while interaction studies were carried usind Schrodinger molecular modeling interface.
The developed QSAR models showed q2 = 0.9849, pred_r2 = 0.6770 with kNN analysis by
stepwise forward and backward method. Docking study revealed important interactions of
designed compounds with the active binding site of Leishmania donovani. Designed
compounds were synthesis and screened against Leishmania donovani. Three compounds
exhibited IC50 values lower than standard drugs. Brief SAR analysis revealed that substitution
is important to the activity.
KEY WORDS: benzylidene hydrazide derivatives, antileishmanial activity, 3D-QSAR, docking

Anahtar Kelimeler

benzylidene hydrazide derivatives, antileishmanial activity, 3D-QSAR, docking

Design and synthesis of some new heterocyclic benzylidene hydrazide derivatives for their antileishmanial activity

Öz

Kaynakça

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