Design and development of pyrrole carbaldehyde: an effective pharmacophore for enoyl-ACP reductase

作者：Joshi Shrinivas D^*; Kumar Devendra; More Uttam A; Yang Kap Seung; Aminabhavi Tejraj M

来源：Medicinal Chemistry Research, 2016, 25(4): 672-689.

DOI：10.1007/s00044-016-1517-y

• Pyrroles
• Antitubercular activity
• Molecular docking
• 3D-QSAR
• Enoyl-ACP reductase

Enoyl-ACP reductase is the key enzyme involved in FAS-II synthesis of mycolic acid in bacterial cell wall and is a promising target for discovering new chemical entity. The designed pharmacophores are the possible better tools to combat mutation in enoyl-ACP enzyme, which leads to a decrease in volume of triclosan binding site. Compound 3a showed H-bonding interactions similar to that of triclosan with enoyl-ACP enzyme and with a better docking score (C score 8.81), while the compound 3f showed additional interaction with MET98.H amino acid residue. The 3D-QSAR computations also support the docking study to develop novel pyrrole-based derivatives.
Molecular docking 3D-QSAR studies and synthesis of active analogs of pyrrole carbaldehyde as better receptor fit pharmacophore for enoyl-ACP reductase along with in vitro antitubercular activity.

• 出版日期2016-4