Journal of In Silico & In Vitro Pharmacology

Molecular Modeling and In Silico Evaluation of Novel Pyridazinones Derivatives as Anticonvulsant Agents

Context: Virtual screening techniques or computational methods are used for the drug discovery and development.
Objective: In search for the safer and effective anticonvulsant agents, docking study on pyridazinone derivatives was performed to potentiate GABA mediated chlorine channel opening.
Methods: A total of eighteen compounds were screened for their anticonvulsant activity using molecular docking inside the ligand binding domain of PDB ID 2Q1Q using Molegro Virtual docker. QikProp 3.4 &
molinspiration software were also used to evaluate drug likeliness and to perform comparative bioactivity analysis for all the pyridazinone derivatives.
Results: Out of eighteen compounds, (I) showed highest Mol dock score and (XVIII) formed maximum number of hydrogen bond interactions. Oxygen atom of the Nitro group on the biphenyl ring of compound (XV) formed a strong hydrogen bond with Thr199 with a distance 2.33?. Mol dock score of diazepam (standard drug) was -101.5306.
Conclusions: Based on the results of mol dock score and number of hydrogen bond interactions, compounds (XVIII) and (XIII) observed to be the most potent compounds.

Author(s):

Husain A, Khokra SL, Thakur P, Choudhary D, Kohli S, Ahmad A and Khan SA

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