title: Comparative genomics study for the identification of drug and vaccine targets in Staphylococcus aureus: MurA ligase enzyme as a proposed candidate.
abstract: Now-a-days increasing emergence of antibiotic-resistant pathogenic microorganisms is one of the biggest challenges for management of disease. In the present study comparative genomics, metabolic pathways analysis and additional parameters were defined for the identification of 94 non-homologous essential proteins in Staphylococcus aureus genome. Further study prioritized 19 proteins as vaccine candidates where as druggability study reports 34 proteins suitable as drug targets. Enzymes from peptidoglycan biosynthesis, folate biosynthesis were identified as candidates for drug development. Furthermore, bacterial secretory proteins and few hypothetical proteins identified in our analysis fulfill the criteria of vaccine candidates. As a case study, we built a homology model of one of the potential drug target, MurA ligase, using MODELLER (9v12) software. The model has been further selected for in silico docking study with inhibitors from the DrugBank database. Results from this study could facilitate selection of proteins for entry into drug design and vaccine production pipelines.
authors.affiliation: School of Biotechnology, Campus-11, KIIT University, Odisha 751024, India.
authors.forename: Soma
authors.initials: S
authors.lastname: Ghosh
authors.affiliation: Bioinformatics Department, BJB Autonomous College, Bhubaneswar, Odisha 751001, India.
authors.forename: Jyoti
authors.initials: J
authors.lastname: Prava
authors.affiliation: Bioinformatics Department, BJB Autonomous College, Bhubaneswar, Odisha 751001, India.
authors.forename: Himanshu Bhusan
authors.initials: HB
authors.lastname: Samal
authors.affiliation: School of Biotechnology, Campus-11, KIIT University, Odisha 751024, India.
authors.forename: Mrutyunjay
authors.initials: M
authors.lastname: Suar
authors.affiliation: School of Biotechnology, Campus-11, KIIT University, Odisha 751024, India. Electronic address: rmahapatra@kiitbiotech.ac.in.
authors.forename: Rajani Kanta
authors.initials: RK
authors.lastname: Mahapatra
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D001426:Bacterial Proteins / Q000235:genetics*; D001428:Bacterial Vaccines / Q000235:genetics; D030541:Databases, Genetic; D055808:Drug Discovery / Q000379:methods*; D016680:Genome, Bacterial / Q000235:genetics; D023281:Genomics / Q000379:methods*; D062105:Molecular Docking Simulation; D013211:Staphylococcus aureus / Q000187:drug effects / Q000235:genetics
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D001428:Bacterial Vaccines
keywords: Computational comparative genomics; Drug targets; KEGG; MurA enzyme; Staphylococcus aureus