Journal article Open Access

MOLECULAR DOCKING STUDIES OF SOME NOVEL N'-ARYLSUBSTITUTED PYRROLE ANALOGS

Shrinivas D. Joshi* S. R. Prem Kumar, and Venkatrao H. Kulkarni

In present work, Surflex docking has been carried out on a series (23 compounds bearing N’-arylsubstituted pyrrole heterocyclic molecules) of M. tuberculosis inhibitors. SYBYL-X 2.0 package (Tripos Inc., St. Louis, USA) was used for the study. Surflex-docking shown that the peptide connection between the aryl substitution and pyrroly moiety was significant to exhibit receptor and molecular interactions, and it was also found that the pattern of binding of established compounds is same as that of the ligand 1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide, which gives an idea in understanding the specific activity of compounds towards the receptor.

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