Molecular Docking Studies of Some Novel N’-Substituted Pyrrole Heterocyclics and Aromatic Sulphonamides as Antimycobacterial Agent

[摘要] Surflex docking has been carried out on a sequence (27 molecules bearing pyrrole ring) of active M. tuberculosis inhibitors, by use of SYBYL-X 2.0 package (Tripos Inc., St. Louis, USA). Surflex-docking studies revealed that the pyrrolyl peptide linkage (C=O-NH, O=S=O-NH) to the aromatics with substituted pyrroles was substantially important to bind with receptor, and it is also established that the pattern of binding of tested structures which showed similar binding pattern as that of the ligand 1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide, this in turn benefit us in understanding the precise action of the synthesized molecules. Surflex docking has been carried out on a sequence (27 molecules bearing pyrrole ring) of active M. tuberculosis inhibitors, by use of SYBYL-X 2.0 package (Tripos Inc., St. Louis, USA). Surflex-docking studies revealed that the pyrrolyl peptide linkage (C=O-NH, O=S=O-NH) to the aromatics with substituted pyrroles was substantially important to bind with receptor, and it is also established that the pattern of binding of tested structures which showed similar binding pattern as that of the ligand 1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide, this in turn benefit us in understanding the precise action of the synthesized molecules.

[学科分类] 药学、药理学、毒理学（综合）

[关键词] Pyrrole heterocyclics;in silico Docking;M. tuberculosis;4TZK.