VIRTUAL SCREENING OF DERIVATIVES CONTAINING 2-AMINO-BENZOTHIAZOLE AS ANTICONVULSANT AGENTS
Abstract
A new series of 6-subtituted 2-aminobenzothiazole derivatives were designed for their anticonvulsant activity. In order to predict their anticonvulsant activities the virtual screening was performed for all the designed compounds using binding affinities to beta-3 subunit of GABAA receptor. The data obtained from the virtual screening was analyzed by comparing the scores of designed compound with the score of the reference molecule. In the present study molegro virtual docker (MVD) version 6.0 were used as designing software while the riluzole (2-amino-6-trifluoromethoxybenzothiazole) were taken as reference molecule for the structural similarity with designed compound. Compound 14 showed the highest rerank score (-98.98), mol dock score (-118.98) and h-bond (-3.28) when compared to reference ligand rerank score (-57.74), mol dock score (-76.16) and h-bond (-2.08) for anticonvulsant activities of this series. The results obtained provide information about the most active compounds i.e. compound 14 which could be a useful information for future design and investigation to construct more active analogs.
DOI
https://doi.org/10.22270/jddt.v7i7.1601References
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