MOLECULAR DOCKING STUDY OF SOME NOVEL IMIDAZO [2,1-B] [1,3,4]-THIADIAZOLE DERIVATIVES

Abstract

Author(s): Manjoor AS*, Padmanabha Reddy Y, Chandrasekhar KB

The molecular docking studies were performed on imidazo [2,1-b] [1,3,4] – thiadiazole derivatives using Pantothenate synthetase, enoyl-acyl carrier protein reductase (InhA) and Aminoglycoside 2'-N-acetyltransferase proteins and Glycylpeptide N-tetradecanoyl transferase, mRNA-capping enzyme subunit alpha and Candidapepsin-2 which have been validated as effective anti-TB and anti-fungal targets. The compounds 6a1and 6d1 were found to show best docking score towards Pantothenate synthetase protein indicating that these compounds may be screened for in vivo Anti-TB and the same compounds showed best docking score for Glycylpeptide N-tetradecanoyl transferase protein to evaluate the Anti-Fungal activity when compared with standard drugs docking score (Isoniazid, -5.6 and fluconazole, -7.3). The results showed that amongst all the tested compounds, the compounds 6a1 [-9.7, - 10.4], 6d1 [-9.7, -10.8] and methoxy substitution at 4th position of phenyl ring at 4 th position of thiazole ring of the imidazo[2,1-b]-1,3,4-thiadiazole ring and nitro/chloro substitution on 4th position of the phenyl ring at 6th position of imidazo [2,1-b] [1,3,4]-thiadiazole ring was found to have the highest affinity for Pantothenate synthetase and Glycylpeptide N-tetradecanoyl transferase proteins.