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Abstract
Chlamydia trachomatis (C.t) is a major causative of infectious blindness in world. It is a real challenge to combat Chlamydial infection as it is an intracellular pathogen. Hence, it is essential to determine the most potential targets of C.t in order to inhibit or suppress its virulence during its infectious phase. Thus, in this study, the highly expressed-cum-most essential genes reported through our earlier study were reprioritized by structure-based comparative binding site analysis with host proteome. Therefore, computational approaches involving molecular modelling, large-scale binding site prediction and comparison, molecular dynamics simulation studies were performed to narrow down the most potential targets. Furthermore, high-throughput virtual screening and ADMETox were also performed to identify potential hits that shall efficiently inhibit the prioritised targets. Hence, by this study we report Pyruvoyl-dependent arginine decarboxylase (PvlArgDC), DNA-repair protein (RecO) and porin (outer membrane protein) as the most viable targets of C.t which can be potentially targeted by compounds, NSC_13086, MFCD00276409, MFCD05662003, respectively.
| Abbreviations | ||
| C.t | = | Chlamydia trachomatis |
| STD | = | Sexually transmitted disease |
| HTVS | = | High-throughput virtual screening |
| ADMETox | = | Absorption, Distribution, Metabolism, Excretion and Toxicity |
| PM | = | PocketMatch |
| MD | = | Molecular Dynamics simulation |
| SP | = | Standard precision |
| XP | = | Extra precision |
| MMGBSA | = | Molecular mechanics energies combined with generalised Born and surface area continuum solvation |
| OMP | = | Outer membrane protein |
| PvlArgDC | = | Pyruvoyl-dependent arginine decarboxylase |
| RecO | = | Recombination protein O. |
Communicated by Ramaswamy H. Sarma
Disclosure statement
No potential conflict of interest was reported by the authors.