In Silico Design and Computational Study of Novel 1, 3, 4-Thiadiazole Derivatives as Potential Affinity with NA/H Exchanger Receptor for Anticonvulsant Activity

  • Posted on: 1 May 2014
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PharmaTutor (May- 2014)
ISSN: 2347 - 7881

 

Received On: 07/03/2014; Accepted On: 15/03/2014; Published On: 01/05/2014

 

Author: Vinit Raj*, Amit Rai, Jitendra Kumar Rawat
Department of Pharmaceutical Sciences,
Babasaheb Bhimrao Ambedkar University (A Central University),
Vidya Vihar, Raebreli Road, Lucknow, Uttar Pradesh, India
raj.vinit24@gmail.com

 

ABSTRACT:
A series of novel 1, 3, 4-thiadiazole derivatives were designed keeping in view the structural requirement of pharmacophore and Quantitative structure activity relationship (QSAR) and evaluated in silico anticonvulsant activity. Docking procedures allow virtually screening a database of compounds and predict the strongest binder based on various scoring functions. In the docking study, the most active compounds of the series were, VR 2, VR 3 and VR 4 exhibited good binding properties. Result reveals that the protein-ligand interaction energy of derivatives VR 2, VR 3 and VR 4 were -7.08 kcal/mol, -6.64 kcal/mol and -7.42 kcal/mol respectively, which is slightly higher than the standard anticonvulsant phenytoin drug as -6.03 kcal/mol, so that the derivatives have satisfactory affinity with established convulsant receptor namely Na/H exchanger. A computational study was also carried out including prediction of pharmacokinetic properties, toxicity and bioactivity studies. The percentage of absorption (%ABS) was calculatedand observed that all titled compounds exhibited a better %ABS ranging 92.66, 85.81, 90.07 and 86.98, respectively and compared than standard Phenytoin drug as %ABS 88.92. Although VR 1 had slightly lesser protein affinity, its other pharmacological parameters were same like other screened compounds. The above observation suggested that these compounds would serve as better lead compound for anticonvulsant screening for future drug design perspective.

How to cite this article: V Raj, A Rai, JK Rawat; In Silico Design and Computational Study of Novel 1, 3, 4-Thiadiazole Derivatives as Potential Affinity with NA/H Exchanger Receptor for Anticonvulsant Activity; PharmaTutor; 2014; 2(5); 113-119

 

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