MOLECULAR DOCKING STUDY OF SOME NOVEL IMIDAZO[2,1-b] [1,3,4]-THIADIAZOLE DERIVATIVES
Journal Title: Journal of Pharmaceutical and Scientific Innovation - Year 2018, Vol 7, Issue 3
Abstract
The molecular docking studies were performed on imidazo[2,1-b] [1,3,4] – thiadiazole derivatives using Pantothenatesynthetase, enoyl-acyl carrier protein reductase (InhA) and Aminoglycoside 2'-N-acetyltransferase proteins and Glycylpeptide N-tetradecanoyltransferase, 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 Pantothenatesynthetaseprotein indicating that these compounds may be screened for in vivo Anti-TB and the same compounds showed best docking score for Glycylpeptide N-tetradecanoyltransferase 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 methoxysubstitution at 4th position of phenyl ring at 4th position ofthiazole ring of theimidazo[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 forPantothenatesynthetase and Glycylpeptide N-tetradecanoyltransferaseproteins.
Authors and Affiliations
Manjoor AS, Padmanabha Y Reddy, Chandrasekhar KB
Keywords
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- EP ID EP631005
- DOI 10.7897/2277-4572.07382
- Views 77
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