title: Comparative genomics study of Salmonella Typhimurium LT2 for the identification of putative therapeutic candidates.
abstract: A computational, comparative genomics workflow was defined for the identification of novel therapeutic candidates against Salmonella Typhimurium LT2, with the aim that the selected targets should be essential to the pathogen, and have no homology with the human host. Bioinformatics analysis identified 43 proteins as non-host essential, which could serve as potential drug and vaccine targets. Additional prioritization parameters characterized 13 proteins as vaccine candidates while druggability of each of the identified proteins was evaluated by the Drug Bank database prioritized same number proteins suitable for drug targets. As a case study we built a homology model of one of the potential drug targets MurD ligase using MODELLER (9v12) software. The model has been further explored for in silico docking study with the inhibitors having druggability potential from the Drug Bank database. Results from this study could facilitate selective S. Typhimurium LT2 proteins for drug design and vaccine production pipelines.
authors: School of Biotechnology, KIIT University, Bhubaneswar-751024, Odisha, India.
authors: Himanshu Bhusan
authors: HB
authors: Samal
authors: School of Biotechnology, KIIT University, Bhubaneswar-751024, Odisha, India.
authors: Jyoti
authors: J
authors: Prava
authors: School of Biotechnology, KIIT University, Bhubaneswar-751024, Odisha, India.
authors: Mrutyunjay
authors: M
authors: Suar
authors: School of Biotechnology, KIIT University, Bhubaneswar-751024, Odisha, India. Electronic address: rmahapatra@kiitbiotech.ac.in.
authors: Rajani Kanta
authors: RK
authors: Mahapatra
mesh_terms: D000222:Adaptation, Physiological / Q000235:genetics; D000595:Amino Acid Sequence; D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism; D058947:Bacterial Secretion Systems; D003062:Codon / Q000235:genetics; D020043:Genes, Essential; D023281:Genomics; D054884:Host-Pathogen Interactions / Q000235:genetics; D006801:Humans; D006860:Hydrogen Bonding; D008024:Ligands; D053858:Metabolic Networks and Pathways / Q000235:genetics; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D010457:Peptidoglycan / Q000096:biosynthesis; D017433:Protein Structure, Secondary; D012480:Salmonella Infections / Q000276:immunology / Q000628:therapy*; D022562:Salmonella Vaccines / Q000276:immunology; D012486:Salmonella typhimurium / Q000235:genetics*; D016415:Sequence Alignment; D040681:Structural Homology, Protein; D013347:Subcellular Fractions / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D001426:Bacterial Proteins; D058947:Bacterial Secretion Systems; D003062:Codon; D008024:Ligands; D010457:Peptidoglycan; D022562:Salmonella Vaccines
keywords: Antibiotics; Comparative genomics; Drug targets; Metabolic pathways; S. Typhimurium LT2