Study, Docking, in silico ADME and Predicted Acute Toxicity of Novel Hetero-Aromatic Imidazolidine Analogues as Potential Anti-Epileptic Agents

ABSTRACT

Background:In the present work, molecular docking analysis was conducted on proposed protein derivatives from the protein data bank using the Auto Dock for Docking programme. study on protein binding affinity using 1-acetyl-3-(2-aminophenyl)-5,5-diphenylimidazolidine- 2,4-dione derivatives and the GABA receptor. Even if a number of innovative anticonvulsants have been created in India, some types of seizures are still not adequately controlled by smaller side effects even after the use of modern and revolutionary treatments. Materials and Methods:Target-oriented virtual screening of ligands under investigation with adaptable molecular docking techniques. We can choose the most promising compounds for further study of various derivatives by evaluating the ligands' affinity to the GABAA active sites. Via the inhibitor GABAergic route, a number of 5,5-diphenylimidazolidine derivatives were designed and investigated in silico.Results:Using the AutoDock 4.2 programme, a number of molecules associated with 5,5-diphenylimidazolidine were investigated for molecular docking, acute prediction, and ADMET analysis. According to docking research, these molecules have at least one hydrogen bond stabilising them. The proposed composites were all investigated for Gamma Aminobutyric Acid (GABA) inhibitory exertion and all shown good in silicoADME and molecular docking results. Conclusion:One of the essential enzymes for biosynthesis in many natural ecosystems, Gamma Aminobutyric Acid (GABA) is present in both humans and animals. By meticulously replicating the prior pharmacological experiment's circumstances, we are able to compare the outcomes and talk about certain commonalities in how molecule fragments affect anticonvulsant action. Docking score, ADMET analysis, acute toxicity prediction, and structural location of ligands in the active GABAA site enzyme were found to positively correlate, supporting the viability of target-based virtual screening as a way to expedite pharmacological screening.

KEYWORDS

• Gamma aminobutyric acid
• Molecular Docking
• Structure-Based Drug Design
• and 3D QSAR

Showing references and in-text citations exactly as published.

• DOI10.5530/jyp.2024.16.31Copy

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