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Abstract

MOLECULAR MODELLING GUIDED APPROACH FOR IN SILICO SCREENING OF SOME HYDRAZONE DERIVATIVES AS GABA-AT INHIBITORS.

Poonam Rishishwar, Bahar Ahmed and Abdul Samad*

ABSTRACT

De-novo Hydrazone derivatives were designed through in silico studies including Molecular properties prediction, Toxicity risk prediction and by Molecular Docking approaches. The hypothetically designed molecules were studied for Lipinski rule of 5 properties. The successful molecules were subjected to toxicity risk prediction by Osiris property calculator. The docking methodology applied in the study was first validated by redocking the Pyridoxal-5-phosphate in active domain of GABA-AT with the co-crystallized one. GABA-AT was explored for the residues imperative for activity by analyzing the binding pattern of vigabatrin and selected compounds of hydrazone derivatives in the active domain. All the selected molecules passed Lipinski rule of five successfully and they were safe. The docking results explored that compound PS12, PS11, PS9 PS6 and PS14 were having significant binding affinity close to vigabatrin, which indicated that these compounds may prove successful anticonvulsant oral candidates.

Keywords: Hydrazones, GABA-AT, Anticonvulsant, Molecular Modelling, Lipinski’s Rule of 5, logP.


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