Molecular docking of some benzothiazoles derivatives as anticonvulsant agents

Benzothiazole is one of the promising heterocyclic compounds in the medicinal chemistry, endowed with several therapeutic potentials. The present research endeavors the high throughput in silico screening of 66 designed benzothiazole derivatives as potent GABA-aminotransferase inhibitors in Molegro virtual docker software (Version 6.0) using 1OHV as PDB. The docking results showed mol dock score of -73.63 and -62.45 for the standard drugs phenytoin and carbamazepine respectively, on the other hand, the benzothiazole derivatives SDZ3, SDZ4, SDZ5, SDZ6, SDZ13, SDZ16, SDZ19, SDZ21, SDZ32, SDZ51, and SDZ64 exhibited excellent mol dock score, ranged from -104.23 to -121.56. Apart from mol dock score, excellent hydrogen bonding with amino acids of PDB was observed in most of the studied compounds. Compound SDZ4, SDZ8, SDZ11, SDZ31, SDZ57, SDZ58, SDZ59, SDZ60, SDZ61, SDZ63, SDZ64, SDZ65, and SDZ66 showed 5 to 7 hydrogen bond interactions, however, the standard drug phenytoin showed H-bond interaction with 2 amino acid; N-Glu109 and N-Asn110 with bond length 2.86 Å and 3.10 Å respectively, and 2 interaction with N-Asn110 and O-Cys47 with bond length 3.00 Å, and 3.35 Å respectively were observed in carbamazepine. Thus, the present study affirmed the significant anticonvulsant potential of some designed benzothiazole derivatives based on their mol dock values and other parameters when studies in silico and the obtained results will provide data support and offer perspectives in future researches to develop a potent anticonvulsant agent from these benzothiazole derivatives.