Insilico Drug Design and Molecular Docking Studies of Novel 2- Amino Benzothiazole Derivatives for Antiischemic

A series of 2-amino benzothiazole derivatives were designed for their potential as therapeutic agents. This involved the formation of various benzothiazole-based compounds, which were then subjected to molecular docking studies to predict their binding affinities and interaction patterns with target biomolecules. In silico design techniques, including virtual screening and molecular dynamics simulations, were employed to optimize the chemical structure and enhance biological activity. The prediction of biological activity and toxicity profiles was performed using the PASS software, which identified key pharmacological properties, while ADMET analysis (Absorption, Distribution, Metabolism, Excretion, and Toxicity) via ADMETSAR provided insights into the compounds' drug-likeness and safety profiles. The results from these computational approaches suggest that certain derivatives exhibit promising binding affinities and favorable pharmacokinetic properties, indicating their potential as lead candidates for further experimental validation. This study highlights the importance of integrated computational methods in the rational design of bioactive molecules and their potential in drug discovery