ArticleAnnals of clinical microbiology and antimicrobials2018
Ginger (Zingiber officinale) phytochemicals-gingerenone-A and shogaol inhibit SaHPPK: molecular docking, molecular dynamics simulations and in vitro approaches.
Article in Annals of clinical microbiology and antimicrobials, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.International journal of molecular sciences · 2026Article
- Ginger Bioactives as Multi-Target Therapeutics: Mechanisms, Delivery Innovation, and Human Health Impact.Nutrients · 2026Review
- The effect of phytoestrogens and PAHs on endometriosis and the involvement of gut microbiota, inflammation, and molecular targets.Scientific reports · 2025Article
- Insights into biological activities profile of gingerols and shogaols for potential pharmacological applications.Archives of pharmacal research · 2025Review
- Immunomodulatory Potential of 6-Gingerol and 6-Shogaol inInternational journal of molecular sciences · 2025Article
- Unveiling Pharmacological Promise ofScientifica · 2025Article
- Emerging Trends in the Pharmacological and Therapeutic Potential of Ginger: From Traditional Medicine to Nanotechnological Innovations.Current pharmaceutical design · 2025Review
- Ulcerative colitis: molecular insights and intervention therapy.Molecular biomedicine · 2024Review
- Natural medicine delivery from 3D printed bone substitutes.Journal of controlled release : official journal of the Controlled Release Society · 2024Review
- Phytogenics in Ginger,Animals : an open access journal from MDPI · 2023Review
- Evaluation of tea (Camellia sinensis L.) phytochemicals as multi-disease modulators, a multidimensional in silico strategy with the combinations of network pharmacology, pharmacophore analysis, statistics and molecular docking.Molecular diversity · 2023Article
- Current Understanding of the Molecular Basis of Spices for the Development of Potential Antimicrobial Medicine.Antibiotics (Basel, Switzerland) · 2023Review
- Review
- Indigenous Nigeria medicinal herbal remedies: A potential source for therapeutic against rheumatoid arthritis.Experimental biology and medicine (Maywood, N.J.) · 2022Review
- Molecular recognition and binding of CcrA from Bacteroides fragilis with cefotaxime and ceftazidime by fluorescence spectra and molecular docking.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2022Article
- Coadministration of Ginger Extract and Fluconazole Shows a Synergistic Effect in the Treatment of Drug-Resistant Vulvovaginal Candidiasis.Infection and drug resistance · 2021Article
- Discovery of Lonafarnib-Like Compounds: Pharmacophore Modeling and Molecular Dynamics Studies.ACS omega · 2020Article
- Computational search for potential COVID-19 drugs from FDAapproved drugs and small molecules of natural origin identifies several anti-virals and plant products.Journal of biosciences · 2020Article
- Bioactive Compounds and Bioactivities of Ginger (Foods (Basel, Switzerland) · 2019Review
- Discovery of Potential Plant-Derived Peptide Deformylase (PDF) Inhibitors for Multidrug-Resistant Bacteria Using Computational Studies.Journal of clinical medicine · 2018Article
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Authors and funding
9 authors.
Funding
Abstract
backgroundAntibiotic resistance is a defense mechanism, harbored by pathogens to survive under unfavorable conditions. Among several antibiotic resistant microbial consortium, Staphylococcus aureus is one of the most havoc microorganisms. Staphylococcus aureus encodes a unique enzyme 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase (SaHPPK), against which, none of existing antibiotics have been reported.
methodsComputational approaches have been instrumental in designing and discovering new drugs for several diseases. The present study highlights the impact of ginger phytochemicals on Staphylococcus aureus SaHPPK. Herein, we have retrieved eight ginger phytochemicals from published literature and investigated their inhibitory interactions with SaHPPK. To authenticate our work, the investigation proceeds considering the known antibiotics alongside the phytochemicals. Molecular docking was performed employing GOLD and CDOCKER. The compounds with the highest dock score from both the docking programmes were tested for their inhibitory capability in vitro. The binding conformations that were seated within the binding pocket showing strong interactions with the active sites residues rendered by highest dock score were forwarded towards the molecular dynamic (MD) simulation analysis.
resultsBased on molecular dock scores, molecular interaction with catalytic active residues and MD simulations studies, two ginger phytochemicals, gingerenone-A and shogaol have been proposed as candidate inhibitors against Staphylococcus aureus. They have demonstrated higher dock scores than the known antibiotics and have represented interactions with the key residues within the active site. Furthermore, these compounds have rendered considerable inhibitory activity when tested in vitro. Additionally, their superiority was corroborated by stable MD results conducted for 100 ns employing GROMACS package.
conclusionsFinally, we suggest that gingerenone-A and shogaol may either be potential SaHPPK inhibitors or can be used as fundamental platforms for novel SaHPPK inhibitor development.
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