ArticleThe protein journal2021
Structure-Based Identification of Potential Drugs Against FmtA of Staphylococcus aureus: Virtual Screening, Molecular Dynamics, MM-GBSA, and QM/MM.
Article in The protein journal, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 69 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
69 citing papers in PubMed, 140 citations in OpenAlex.
- Structure-Based Design and Evaluation of Coumarin-Derived CDK4 Inhibitors for Non-Small Cell Lung Cancer: An Integrated Computational Study.Applied biochemistry and biotechnology · 2026Article
- Cracking ERα Y537S Resistance: Explainable Machine Learning-Guided Discovery and Molecular Dynamics Validation of Stable Candidate Ligands.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Strathclyde Minor Groove Binders Bearing Amidine Tail Groups are Effective against Gram-Positive Bacterial Pathogens.ACS infectious diseases · 2026Article
- Underexplored Ligand-Binding Features of FabI From Staphylococcus aureus and Escherichia coli: A Comparative Pharmacophoric Modeling and Surface Mapping Approach.ChemMedChem · 2026Article
- Association of MUC3A P258S mutation with advanced phase CML structural and in silico insights.Functional & integrative genomics · 2026Article
- GC-MS phytochemical screening, molecular docking, MD simulation, and in vitro antioxidant assay of Euphorbia thymifolia L. extract.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Evaluating the ability of in silico identified hit compounds to bind Staphylococcus aureus LcpAMolecular diversity · 2026Article
- Discovery of Two GSK3β Inhibitors fromCurrent computer-aided drug design · 2026Article
- Article
- Integrative transcriptomics and structure-based screening identifiesFrontiers in bioinformatics · 2026Article
- Molecular Dynamics and Energetic Insights into Novel PARP15 Inhibitors: A Structural Approach for Targeting BRCA-Mutated Breast Cancer.Current pharmaceutical design · 2026Article
- PLGA-PEG Nano-Adjuvant-Delivered ClfA Vaccine Elicits IL-17A-Mediated Neutrophil Activation to Confer Complete Protection Against Methicillin-ResistantInternational journal of nanomedicine · 2026Article
- Engineered Human Ferritin Nanocage Enhances Intracellular Vancomycin Delivery and Activity Against Gram-Positive Bacteria in Macrophages.International journal of nanomedicine · 2026Article
- Integrative network pharmacology and molecular modeling approaches reveal the therapeutic potential ofFrontiers in bioinformatics · 2026Article
- Exploring the inhibition mechanisms of momordin Ic on S. aureus serine/threonine phosphatase (Stp1) using theoretical and experimental approaches.Scientific reports · 2025Article
- Computational discovery of BRD4 inhibitors for neuroblastoma therapy using pharmacophore screening and molecular simulations.Scientific reports · 2025Article
- Revealing the Bacterial HslV Protease Activation Potential with Triazine Derivatives via Experimental and Computational Approaches.The protein journal · 2025Article
- A comprehensive computer-based assessment of Deacetylnomilin as an inhibitor for antibiotic-resistant genes identified from the whole genome sequence of the multidrug-resistant Enterobacter cloacae isolate 1382.Molecular diversity · 2025Article
- Computational repurposing of drugs against dengue virus targeting NS5 and methyltransferase proteins.Scientific reports · 2025Article
- Design, synthesis, characterization, in silico, in vitro and in vivo antidiabetic studies of novel benzothiophene derivatives.Journal of computer-aided molecular design · 2025Article
9 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Staphylococcus aureus is resistant to β-lactam antibiotics and causes several skin diseases to life-threatening diseases. FmtA is found to be one of the main factors involved in methicillin resistance in S. aureus. FmtA exhibits an esterase activity that removes the D-Ala from teichoic acid. Teichoic acids played a significant role in cell wall synthesis, cell division, colonization, biofilm formation, virulence, antibiotic resistance, and pathogenesis. The virtual screening of drug molecules against the crystal structure of FmtA was performed and the binding affinities of top three molecules (ofloxacin, roflumilast, and furazolidone) were predicted using molecular docking. The presence of positive potential and electron affinity regions in screened drug molecules by DFT analysis illustrated that these molecules are reactive in nature. The protein-ligand complexes were subjected to molecular dynamics simulation. Molecular dynamics analysis such as RMSD, RMSF, Rg, SASA, PCA, and FEL results suggested that FmtA-drug(s) complexes are stable. MM-GBSA binding affinity and QM/MM results (ΔG, ΔH, and ΔS) revealed that active site residues (Ser127, Lys130, Tyr211, Asp213, and Asn343) of FmtA played an essential for the binding of the drug(s) to form a lower energy stable protein-ligand complexes. FmtA
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.