VIRTUAL SCREENING OF DERIVATIVES CONTAINING 2-AMINO-BENZOTHIAZOLE AS ANTICONVULSANT AGENTS
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.
2. Amnerkar ND, Bhusari KP, Synthesis, anticonvulsant activity and 3D-QSAR study of some prop-2-eneamido and 1-acetyl-pyrazolin derivatives of aminobenzothiazole, Eur J Med Chem, 2010, 15, 149â€“159.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported License. that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (SeeÂ The Effect of Open Access).