10.6084/m9.figshare.9523580.v1 Anupriya Sadhasivam Anupriya Sadhasivam Hemavathy Nagarajan Hemavathy Nagarajan Vetrivel Umashankar Vetrivel Umashankar Structure-based drug target prioritisation and rational drug design for targeting <i>Chlamydia trachomatis</i> eye infections Taylor & Francis Group 2019 Chlamydia trachomatis drug target subtractive proteomics virtual screening inhibitor 2019-08-12 09:38:18 Journal contribution https://tandf.figshare.com/articles/journal_contribution/Structure-based_drug_target_prioritisation_and_rational_drug_design_for_targeting_i_Chlamydia_trachomatis_i_eye_infections/9523580 <p><i>Chlamydia trachomatis</i> (<i>C.t</i>) is a major causative of infectious blindness in world. It is a real challenge to combat <i>Chlamydial</i> infection as it is an intracellular pathogen. Hence, it is essential to determine the most potential targets of <i>C.t</i> 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 <i>C.t</i> which can be potentially targeted by compounds, NSC_13086, MFCD00276409, MFCD05662003, respectively. Abbreviations<i>C.t</i></p><p>Chlamydia trachomatis</p>STD<p>Sexually transmitted disease</p>HTVS<p>High-throughput virtual screening</p>ADMETox<p>Absorption, Distribution, Metabolism, Excretion and Toxicity</p>PM<p>PocketMatch</p>MD<p>Molecular Dynamics simulation</p>SP<p>Standard precision</p>XP<p>Extra precision</p>MMGBSA<p>Molecular mechanics energies combined with generalised Born and surface area continuum solvation</p>OMP<p>Outer membrane protein</p>PvlArgDC<p>Pyruvoyl-dependent arginine decarboxylase</p>RecO<p>Recombination protein O.</p><p></p> <p>Chlamydia trachomatis</p> <p>Sexually transmitted disease</p> <p>High-throughput virtual screening</p> <p>Absorption, Distribution, Metabolism, Excretion and Toxicity</p> <p>PocketMatch</p> <p>Molecular Dynamics simulation</p> <p>Standard precision</p> <p>Extra precision</p> <p>Molecular mechanics energies combined with generalised Born and surface area continuum solvation</p> <p>Outer membrane protein</p> <p>Pyruvoyl-dependent arginine decarboxylase</p> <p>Recombination protein O.</p> <p>Communicated by Ramaswamy H. Sarma</p>