MOLECULAR DOCKING STUDIES 8 DRUG DESIGN OF NEWER IMIDAZOLE DERIVATIVES AS CLK1 INHIBITOR

Abstract

Molecular docking has been used as a tool for modern drug design as well as for understanding drug receptor interactions. In the present study imidazole derivatives were designed and screened for molecular docking (using Schrodinger, ligand minimization by Ligprep, docking by GLIDE XP protocol) against Cdc2-Like Kinase 1 (CLK1) as drug-gable target. Among all designed derivatives, 4 derivatives (P1, P2, P3 and P5) have minimum binding energy and also had high affinity towards pocket of CLK1 kinase. Out of these P2 was most active (energy -9.642 kcal/mol) and showed highest affinity towards CLK1 kinase. With these results, we can conclude that these derivatives might be having anti-cancerous, as well as antibacterial activity.