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

Chandela Rahul; Jade Dhananjay; Mohan SurenderShobana SugumarSharma Ridhi

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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

机译：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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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: The study aimed to find out the drug target and a novel inhibitor for Stenotrophomonas maltophilia. Objectives: The current study focused on identifying specific drug targets by subtractive genomes analysis to determine the novel inhibitor for the specified 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 step was to identify inhibitors that include calculating 2D similarity search, molecular docking, and molecular simulation for drug development for S.maltophilia. Results: With an efficient subtractive genomic approach, out of 4386 proteins, five unique targets were found, in which UDP-D-acetylmuramic (murF) was the most remarkable target. Further virtual screening, docking, and dynamics analyses 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.

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《Combinatorial chemistry & high throughput screening》 |2022年第1期|123-138|共16页
作者
Chandela Rahul; Jade Dhananjay; Mohan SurenderShobana SugumarSharma Ridhi;
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作者单位

Dept Genet Engn,SRM Inst Sci & Technol;

Sch Biotechnol,Jawaharlal Nehru Univ;

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正文语种英语
中图分类化学;
关键词
Stenotrophomonas maltophilia; subtractive genomics approach; in silico; homology modeling; docking; molecular dynamic simulation; PROTEIN; BIOSYNTHESIS; INHIBITORS; PATTERNS; TOOL;

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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