IN SILICO METABOLIC PATHWAY ANALYSIS AND DOCKING ANALYSIS OF TREPONEMA PALLIDUM SUBS. PALLIDUM NICHOLS FOR POTENTIAL DRUG TARGETS

摘要

Objective : Syphilis is a sexually transmitted infection caused by the spirochaete, Treponema pallidum subspecies pallidum nichols . In this study, a comparative metabolic pathway analysis and molecular docking was performed to identify putative drug targets. Methods : The biochemical pathways of Treponema pallidum subs. pallidum nichols and Homo sapiens were compared using KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway. The amino acid sequence of the selected enzymes were retrieved and Blastp was performed. Out of 9 enzymes, enolase was modeled using ModWeb and the structure was validated using RAMPAGE. The active sites were identified using Metapocket 2.0 and further docked using AutoDock 4.2. Results : The enzymes which were not similar to that of Homo sapiens were filtered out as potential drug targets. A total of 9 enzymes were retrieved which were present only in the Treponema pallidum subs. p allidum nichols. The structure obtained from Homology modeling was validated and further active sites were predicted. The docking analysis results showed the interaction between enolase and doxycycline and the structures were obtained using PyMol. Conclusion : Through this study, doxycycline which has antibacterial effect and a derivative of tetracycline could be one of the potential ligands.