Abstract

COMPUTATIONAL PARAMETERS OF NEWER BENZOTHIAZOLES AS ANTICONVULSANTS

Ruhi Ali, Nadeem Siddiqui*

ABSTRACT

Epilepsy, characterized by unpredictable and periodic seizures, affects approximately 50 million of the global population. Currently available anticonvulsant drugs provide adequate seizure control; however, these drugs are associated with undesirable side effects. Benzothiazole nucleus possess wide range of biological applications and some of these have emerged as newer anticonvulsant agents. We conceptualized a series of newer substituted benzothiazole hydrazinecarboxamides, using pharmacophoric features with aromatic hydrophobic aryl (A), NH-C=O and NH-C=S as hydrogen bonding domains (HBD), Nitrogen atom as electron donor (D) and phenyl as distal aryl ring (C). The computational profiles of these conceptualized molecules were evaluated using ACD Labs version 14.0. The hydrogen bonding was calculated using ORTEP 3v2. Results showed that these molecules possessed ideal computational profile and should be further synthesized and screened for anticonvulsant activity.

Keywords: Benzothiazole, Anticonvulsant activity, Computational Parameters, Hydrogen bonding domain.