Identification of some Novel Racetams as Potential Anti-Convulsant Agents: Virtual Screening, Molecular Docking, and ADMET Study
Biointerface Research in Applied Chemistry · 2023
Synaptic vesicle protein 2A (SV2A) is an essential protein in the membrane and associated with epilepsy. SV2A is the molecular purpose of levetiracetam and its racetam analogs as anti-convulsant drugs or nootropic agents. Therefore, an in-silico study was performed to explore these issues. This study recognizes a possible small molecule as a racetam analog by the computational program. Files were downloaded in SDF format; 3D structures of about 2500 racetam and racetam-like ligands and 3D structures of SV2A protein were downloaded from the ZINC database in SDF and PDB format, respectively. Molegro Virtual Docker (MVD) and AutoDock vina were used for the docking study. The pharmacokinetics and toxicity prediction of selected racetam derivatives were performed. In this study, About 2500 compounds were used, and 26 novel compounds were identified as the most potent agent. after selecting these Chemical structures, ADME and toxicity and other parameters related to medicine chemical structures were evaluated, and 1 compound was identified as the best compound for in vitro and in vivo studies. A Phenyl piracetam derivative has a high affinity to SV2A with BBB permeability and without mutagenicity, tumorigenicity, and irritancy effect.