Identification of Therapeutic Drug Target of Stenotrophomonas maltophilia Through Subtractive Genomic Approach and in-silico Screening Based on 2D Similarity Filtration and Molecular Dynamic Simulation

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Author(s): Rahul Chandela, Dhananjay Jade, Surender Mohan, Sugumar Shobana*, Ridhi Sharma

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

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Background: Stenotrophomonas maltophilia is a multi-drug resistant, gram-negative bacterium that causes opportunistic infections and is associated with high morbidity and mortality in severely immunocompromised individuals.

Aim: To find out the drug target and a novel inhibitor for Stenotrophomonas maltophilia.

Objectives: Current study focused on the identification of specific drug target by subtractive genomes analysis and to find out the novel inhibitor for the identified target protein by virtual screening, molecular docking, and molecular simulation approach.

Materials and Methods: In this study, we performed a subtractive genomics approach to identify the novel drug target for S.maltophilia. After obtaining the specific target, the next footstep was to identify inhibitors that include the calculation of 2D Similarity search, Molecular Docking, and Molecular Simulation for the drug development for the S.maltophilia.

Results: With an efficient subtractive genomic approach, five unique targets as the impressive therapeutics founded out of 4386 protein genes. In which UDP-D-acetylmuramic (murF) was the most remarkable target. Further virtual screening, docking, and dynamics resulted in the identification of seven novel inhibitors.

Conclusion: Further, in vitro and in vivo bioassay of the identified novel inhibitors could facilitate effective drug use against S.maltophilia.

Keywords: Stenotrophomonas maltophilia, subtractive genomics approach, in-silico, homology modeling, docking, molecular dynamic simulation

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1871520620666201123094330
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