title: Comparative genomics study for identification of drug and vaccine targets in Vibrio cholerae: MurA ligase as a case study.
abstract: A systematic workflow consisting of comparative genomics, metabolic pathways analysis and additional drug prioritization parameters identified 264 proteins of Vibrio cholerae which were predicted to be absent in Homo sapiens. Among these, 40 proteins were identified as essential proteins that could serve as potential drug and vaccine targets. Additional prioritization parameters characterized 11 proteins as vaccine candidates while druggability of each of the identified proteins as evaluated by the Drug Bank database which prioritized 16 proteins suitable for drug targets. As a case study, we built a homology model of one of the potential drug targets, MurA ligase, using MODELLER (9v12) software. The model has been further explored for in silico docking with inhibitors having druggability potential from the Drug Bank database. Results from this study could facilitate selecting V. cholerae proteins for drug design and vaccine production pipelines in future.
authors.affiliation: School of Biotechnology, Campus-11, KIIT University, Odisha 751024, India.
authors.forename: Parmita
authors.initials: P
authors.lastname: Chawley
authors.affiliation: Bioinformatics Department, BJB Autonomous College, Bhubaneswar, Odisha 751001, India.
authors.forename: Himanshu Bhusan
authors.initials: HB
authors.lastname: Samal
authors.affiliation: Bioinformatics Department, BJB Autonomous College, Bhubaneswar, Odisha 751001, India.
authors.forename: Jyoti
authors.initials: J
authors.lastname: Prava
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: D019883:Alkyl and Aryl Transferases / Q000235:genetics / Q000378:metabolism; D000595:Amino Acid Sequence; D001426:Bacterial Proteins / Q000235:genetics* / Q000378:metabolism; D055028:Comparative Genomic Hybridization; D019295:Computational Biology; D016503:Drug Delivery Systems / Q000379:methods*; D015195:Drug Design; D006801:Humans; D008025:Ligases / Q000235:genetics* / Q000378:metabolism; D008070:Lipopolysaccharides / Q000096:biosynthesis; D053858:Metabolic Networks and Pathways / Q000235:genetics; D008969:Molecular Sequence Data; D010457:Peptidoglycan / Q000096:biosynthesis; D011487:Protein Conformation; D040901:Proteomics; D014612:Vaccines / Q000737:chemistry; D014734:Vibrio cholerae / Q000187:drug effects / Q000201:enzymology*
chemical_list: D001426:Bacterial Proteins; D008070:Lipopolysaccharides; D010457:Peptidoglycan; D014612:Vaccines; D019883:Alkyl and Aryl Transferases; C022566:UDP-N-acetylglucosamine 1-carboxyvinyltransferase; D008025:Ligases
keywords: Antibiotics; Comparative genomics; Metabolic pathways; MurA; V. cholerae