title: DBAASP v.2: an enhanced database of structure and antimicrobial/cytotoxic activity of natural and synthetic peptides.
abstract: Antimicrobial peptides (AMPs) are anti-infectives that may represent a novel and untapped class of biotherapeutics. Increasing interest in AMPs means that new peptides (natural and synthetic) are discovered faster than ever before. We describe herein a new version of the Database of Antimicrobial Activity and Structure of Peptides (DBAASPv.2, which is freely accessible at http://dbaasp.org). This iteration of the database reports chemical structures and empirically-determined activities (MICs, IC50, etc.) against more than 4200 specific target microbes for more than 2000 ribosomal, 80 non-ribosomal and 5700 synthetic peptides. Of these, the vast majority are monomeric, but nearly 200 of these peptides are found as homo- or heterodimers. More than 6100 of the peptides are linear, but about 515 are cyclic and more than 1300 have other intra-chain covalent bonds. More than half of the entries in the database were added after the resource was initially described, which reflects the recent sharp uptick of interest in AMPs. New features of DBAASPv.2 include: (i) user-friendly utilities and reporting functions, (ii) a 'Ranking Search' function to query the database by target species and return a ranked list of peptides with activity against that target and (iii) structural descriptions of the peptides derived from empirical data or calculated by molecular dynamics (MD) simulations. The three-dimensional structural data are critical components for understanding structure-activity relationships and for design of new antimicrobial drugs. We created more than 300 high-throughput MD simulations specifically for inclusion in DBAASP. The resulting structures are described in the database by novel trajectory analysis plots and movies. Another 200+ DBAASP entries have links to the Protein DataBank. All of the structures are easily visualized directly in the web browser.
authors.affiliation: Ivane Beritashvili Center of Experimental Biomedicine, Tbilisi 0160, Georgia m.pirtskhalava@lifescience.org.ge.
authors.forename: Malak
authors.initials: M
authors.lastname: Pirtskhalava
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Andrei
authors.initials: A
authors.lastname: Gabrielian
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Phillip
authors.initials: P
authors.lastname: Cruz
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Hannah L
authors.initials: HL
authors.lastname: Griggs
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: R Burke
authors.initials: RB
authors.lastname: Squires
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Darrell E
authors.initials: DE
authors.lastname: Hurt
authors.affiliation: Ivane Beritashvili Center of Experimental Biomedicine, Tbilisi 0160, Georgia.
authors.forename: Maia
authors.initials: M
authors.lastname: Grigolava
authors.affiliation: Ivane Beritashvili Center of Experimental Biomedicine, Tbilisi 0160, Georgia.
authors.forename: Mindia
authors.initials: M
authors.lastname: Chubinidze
authors.affiliation: Ivane Beritashvili Center of Experimental Biomedicine, Tbilisi 0160, Georgia.
authors.forename: George
authors.initials: G
authors.lastname: Gogoladze
authors.affiliation: Ivane Beritashvili Center of Experimental Biomedicine, Tbilisi 0160, Georgia.
authors.forename: Boris
authors.initials: B
authors.lastname: Vishnepolsky
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Vsevolod
authors.initials: V
authors.lastname: Alekseyev
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Alex
authors.initials: A
authors.lastname: Rosenthal
authors.affiliation: Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: Tartakovsky
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology* / Q000633:toxicity; D003603:Cytotoxins / Q000737:chemistry / Q000633:toxicity; D062313:Databases, Pharmaceutical; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology* / Q000633:toxicity
chemical_list: D000890:Anti-Infective Agents; D003603:Cytotoxins; D010455:Peptides