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References from All-atoms MD simulations study of newly designed ciprofloxacin derivatives as potential bacterial DHPS and DNA gyrase inhibitors. Local targets link to admitted publications; unresolved targets remain external evidence.
Genotypic characterization of Staphylococcus aureus isolated from a burn centre by using agr, spa and SCCmec typing methods
10.1016/j.nmni.2018.08.001 · 2018 · External reference
Prevalence of infections and Antimicrobial Resistance of ESKAPE Group bacteria isolated from patients admitted to the intensive care unit of a county emergency Hospital in Romania
10.3390/antibiotics13050400 · 2024 · External reference
Bad bugs, no drugs: no ESKAPE! an update from the infectious diseases Society of America
10.1086/595011 · 2009 · External reference
Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin
10.1038/ncomms10048 · 2015 · External reference
Novel fluoroquinolones with possible antibacterial activity in gram-negative resistant pathogens: In Silico drug discovery
10.3390/molecules28196929 · 2023 · External reference
Intrinsic antibiotic resistance: mechanisms, origins, challenges and solutions
10.1016/j.ijmm.2013.02.009 · 2013 · External reference
Device‐Associated infections: a macroproblem that starts with microadherence
10.1086/323130 · 2001 · External reference
All-atoms molecular dynamics study to screen potent efflux pump inhibitors against KpnE protein of Klebsiella pneumoniae
10.1080/07391102.2023.2214232 · 2024 · External reference
Bacterial enzymes and antibiotic resistance
10.32607/20758251-2018-10-4-33-48 · 2018 · External reference
The neglected intrinsic resistome of bacterial pathogens
10.1371/journal.pone.0001619 · 2008 · External reference
Modifications of quinolones and fluoroquinolones: hybrid compounds and dual-action molecules
10.1007/s00706-018-2215-x · 2018 · External reference
Synthesis and biological evaluation of hybrid quinolone-based quaternary ammonium antibacterial agents
10.1016/j.ejmech.2019.06.071 · 2019 · External reference
Antibacterial and antibiofilm activity of permanently ionized quaternary ammonium fluoroquinolones
10.1016/j.ejmech.2023.115373 · 2023 · External reference
Contribution of hydrophobic interactions to protein mechanical stability
10.1016/j.csbj.2022.04.025 · 2022 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
Recent advances in biological active sulfonamide based Hybrid compounds part C: multicomponent sulfonamide hybrids
10.2174/0929867330666221128142730 · 2023 · External reference
Canonical dynamics: equilibrium phase-space distributions
10.1103/physreva.31.1695 · 1985 · External reference
CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data
10.1002/jcc.23354 · 2013 · External reference
Design and synthesis of ciprofloxacin-sulfonamide hybrids to manipulate ciprofloxacin pharmacological qualities: potency and side effects
10.1016/j.ejmech.2021.114021 · 2022 · External reference
QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches
10.1016/j.arabjc.2021.103499 · 2022 · External reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · 1983 · External reference
Current and future treatment options for community-associated MRSA infection
10.1080/14656566.2018.1442826 · 2018 · External reference
Navigating fluoroquinolone resistance in Gram-negative bacteria: a comprehensive evaluation
10.1093/jacamr/dlae127 · 2024 · External reference
Visualization of biomolecular structures: state of the art revisited
10.1111/cgf.13072 · 2017 · External reference
Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component analysis, free energy landscape, dynamic cross-correlation matrices, vector movements, and binding free energy calculation
10.1080/07391102.2021.1989040 · 2022 · External reference
Antibiotic resistance in the environment
10.1038/s41579-021-00649-x · 2022 · External reference
Staphylococcus aureus infections
10.1056/nejm199808203390806 · 1998 · External reference
OPLS4: improving force field accuracy on challenging regimes of chemical space
10.1021/acs.jctc.1c00302 · 2021 · External reference
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
10.1007/s10822-013-9644-8 · 2013 · External reference
10.1007/82_2016_3
10.1007/82_2016_3 · 2016 · External reference
A molecular dynamics method for simulations in the canonical ensemble
10.1080/00268978400101201 · 1984 · External reference
Molecular docking and MD simulations reveal protease inhibitors block the catalytic residues in Prp8 intein of Aspergillus fumigatus: a potential target for antimycotics
10.1080/07391102.2023.2298735 · 2025 · External reference
Strong and weak hydrogen bonds in protein-ligand complexes of kinases: a comparative study
10.1007/s00726-007-0015-4 · 2008 · External reference
Polymorphic transitions in single crystals: a new molecular dynamics method
10.1063/1.328693 · 1981 · External reference
Methicillin-resistant Staphylococcus aureus infections: a review of the currently available treatment options
10.1016/j.jgar.2016.07.010 · 2016 · External reference
Practical high-quality electrostatic potential surfaces for drug discovery using a graph-convolutional deep neural network
10.1021/acs.jmedchem.9b01129 · 2019 · External reference
Exploiting the potential of natural polyphenols as antivirals against monkeypox envelope protein F13 using machine learning and all-atoms MD simulations
10.1016/j.compbiomed.2023.107116 · 2023 · External reference
Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virus
10.1080/07391102.2023.2216290 · 2024 · External reference
Antiproliferative, cytotoxic and antitumour activity of coumarins isolated from Calophyllum brasiliense
10.1211/jpp.59.5.0013 · 2010 · External reference
Molecular dynamics and computational study of Mannich-based coumarin derivatives: potent tyrosine kinase inhibitor
10.1080/07391102.2019.1701554 · 2020 · External reference
Molecular simulation of newly designed Mannich-based ciprofloxacin derivative as the promising scaffold for E. coli dihydropteroate synthase and DNA gyrase inhibitor
10.1080/07391102.2025.2459263 · 2025 · External reference
Epik: a software program for pK a prediction and protonation state generation for drug-like molecules
10.1007/s10822-007-9133-z · 2007 · External reference
Staphylococcus aureus secreted toxins and extracellular enzymes
10.1128/microbiolspec.gpp3-0039-2018 · 2019 · External reference
Automation of the CHARMM general force Field (CGenFF) I: bond perception and atom typing
10.1021/ci300363c · 2012 · External reference
Protein electrostatics: from computational and structural analysis to discovery of functional fingerprints and biotechnological design
10.1016/j.csbj.2020.06.029 · 2020 · External reference
Structure of a quinolone-stabilized cleavage complex of topoisomerase IV from Klebsiella pneumoniae and comparison with a related Streptococcus pneumoniae complex
10.1107/s2059798316001212 · 2016 · External reference
Molecular mechanisms that confer antibacterial drug resistance
10.1038/35021219 · 2000 · External reference
A geometric deep learning framework for drug repositioning over heterogeneous information networks
10.1093/bib/bbac384 · 2022 · External reference
Protein–peptide docking with a rational and accurate diffusion generative model
10.1038/s42256-025-01077-9 · 2025 · External reference
DRHIN: an integrated and interactive web server for drug repositioning
10.1021/acs.jcim.6c00311 · 2026 · External reference