Discovery ofStaphylococcus aureusSortase A Inhibitors Using Virtual Screening and the Relaxed Complex Scheme

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

The holistic integration of virtual screening in drug discovery

(2013) Yusuf Tanrikulu et al.   DRUG DISCOVERY TODAY

Beta-carboline alkaloids derived from the ascidian Synoicum sp.

(2012) Tae Hyung Won et al.   BIOORGANIC & MEDICINAL CHEMISTRY

MRSA virulence and spread

(2012) Michael Otto   CELLULAR MICROBIOLOGY

Combined Pharmacophore and 3D-QSAR Study on A Series of Staphylococcus aureus Sortase A inhibitors

(2012) Reaz Uddin et al.   Chemical Biology & Drug Design

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Brominated Aromatic Furanones and Related Esters from the Ascidian Synoicum sp.

(2012) Tae Hyung Won et al.   JOURNAL OF NATURAL PRODUCTS

Disorder-to-Order Transition of an Intrinsically Disordered Region of Sortase Revealed by Multiscale Enhanced Sampling

(2012) Kei Moritsugu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protein secretion and surface display in Gram-positive bacteria

(2012) O. Schneewind et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES

The binding mechanism, multiple binding modes, and allosteric regulation ofStaphylococcus aureusSortase A probed by molecular dynamics simulations

(2012) Kalli Kappel et al.   PROTEIN SCIENCE

In vitro sortase a inhibitory and antimicrobial activity of flavonoids isolated from the roots of Sophora flavescens

(2011) Ikhoon Oh et al.   ARCHIVES OF PHARMACAL RESEARCH

Evaluation of Staphylococcus aureus virulence factors using a silkworm model

(2011) Shinya Miyazaki et al.   FEMS MICROBIOLOGY LETTERS

Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

(2011) Sara E. Nichols et al.   Journal of Chemical Information and Modeling

Sesterterpenes from the Tropical SpongeCoscinodermasp.

(2011) Jaemin Bae et al.   JOURNAL OF NATURAL PRODUCTS

Catalytic Mechanism and Roles of Arg197 and Thr183 in theStaphylococcus aureusSortase A Enzyme

(2011) Bo-Xue Tian et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sortase enzymes in Gram-positive bacteria

(2011) Thomas Spirig et al.   MOLECULAR MICROBIOLOGY

Therapeutic effect of (Z)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl) acrylonitrile (DMMA) against Staphylococcus aureus infection in a murine model

(2010) Ki-Bong Oh et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase

(2010) Yeon-Ju Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Sortase transpeptidases: Insights into mechanism, substrate specificity, and inhibition

(2010) Kathleen W. Clancy et al.   BIOPOLYMERS

Computer-aided drug-discovery techniques that account for receptor flexibility

(2010) Jacob D Durrant et al.   CURRENT OPINION IN PHARMACOLOGY

Emerging Methods for Ensemble-Based Virtual Screening

(2010) Rommie Amaro et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Methicillin-resistant Staphylococcus aureus: the superbug

(2010) Giuseppe Ippolito et al.   INTERNATIONAL JOURNAL OF INFECTIOUS DISEASES

Clinical Characteristics, Outcomes, and Microbiologic Features Associated with Methicillin-ResistantStaphylococcus aureusBacteremia in Pediatric Patients Treated with Vancomycin

(2010) Kerry J. Welsh et al.   JOURNAL OF CLINICAL MICROBIOLOGY

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Linezolid-resistant Staphylococcus aureus isolated from 2006 through 2008 at six hospitals in Japan

(2010) Yurika Ikeda-Dantsuji et al.   JOURNAL OF INFECTION AND CHEMOTHERAPY

Computer-Aided Identification ofTrypanosoma bruceiUridine Diphosphate Galactose 4′-Epimerase Inhibitors: Toward the Development of Novel Therapies for African Sleeping Sickness

(2010) Jacob D. Durrant et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discorhabdins from the Korean Marine SpongeSceptrellasp.

(2010) Ju-eun Jeon et al.   JOURNAL OF NATURAL PRODUCTS

Novel Naphthalene-Based Inhibitors of Trypanosoma brucei RNA Editing Ligase 1

(2010) Jacob D. Durrant et al.   PLoS Neglected Tropical Diseases

Probing of the cis-5-phenyl proline scaffold as a platform for the synthesis of mechanism-based inhibitors of the Staphylococcus aureus sortase SrtA isoform

(2009) Konstantin V. Kudryavtsev et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors

(2009) Nuttee Suree et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The Structure of theStaphylococcus aureusSortase-Substrate Complex Reveals How the Universally Conserved LPXTG Sorting Signal Is Recognized

(2009) Nuttee Suree et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Improving database enrichment through ensemble docking

(2008) Shashidhar Rao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

(2008) Rommie E. Amaro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of Raltegravir, a Potent, Selective Orally Bioavailable HIV-Integrase Inhibitor for the Treatment of HIV-AIDS Infection

(2008) Vincenzo Summa et al.   JOURNAL OF MEDICINAL CHEMISTRY

Sortase as a Target of Anti-Infective Therapy

(2008) A. W. Maresso et al.   PHARMACOLOGICAL REVIEWS

Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

(2008) R. E. Amaro et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identification of novel inhibitors of bacterial surface enzyme Staphylococcus aureus Sortase A

(2007) Bala Chandra Chenna et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Multiple diverse ligands binding at a single protein site: A matter of pre-existing populations

(2002) Buyong Ma et al.   PROTEIN SCIENCE