Publisher's Synopsis
Academic Paper from the year 2021 in the subject Computer Science - Bioinformatics, grade: A+, course: BS Bioinformatics, language: English, abstract: Shigella sonnei is distributed worldwide and represents the most common cause of shigellosis in the least developed regions in Pakistan, India, and Bangladesh. S.sonnei causes bloody diarrhoea, fever, and abdominal pain in adults, while stunted growth and life-threatening infections in children under 5. Poor hygienic conditions may result in outbreaks potentially cantered around social events or care facilities. The prevalent treatment for shigellosis is rehydration therapy in adults, with some recommended broad-spectrum antimicrobials. However, resistance is increasingly common in both adults and children, compelling an urgent need to investigate antimicrobials specific to Shigella sonnei. Comparative genomic studies have revealed that S.sonnei has evolved from Escherichia coli further to specialize its genome to infect human gut epithelium in both ends. To investigate how S.sonnei proteome cross-talk intracellular infections in the human gut, we have used various bioinformatics tools to retrieve the human-specific homologous and pathogen-specific paralogous sequences from the bacterial proteome. Furthermore, the metabolic pathways and subcellular location analyses of essential bacterial genes were also performed to find out their role in various cellular processes. We have discovered a key gene in the S. sonnei proteome- a potential target against this infectious microbe. An online tool, Swiss Model, was employed to model the 3D structure of the target protein chromosomal replication initiator protein (DnaA). A library of 15000 phytochemicals was docked against DnaA through the Molecular Operating Environment (MOE). Out of 15000 docked molecules, two top molecules: Riccionidin-A, Dothistromin were selected based on low score, interacting residues and RMSD. Absorption, distribution, metabolism, excretion, and Toxic
