ArticlePloS one2017
Molecular docking studies of 3-bromopyruvate and its derivatives to metabolic regulatory enzymes: Implication in designing of novel anticancer therapeutic strategies.
Article in PloS one, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed, 92 citations in OpenAlex.
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- Potential of Tryptamine Derivatives as Multi-Target Directed Ligands for Alzheimer's Disease: AChE, MAO-B, and COX-2 as Molecular Targets.Molecules (Basel, Switzerland) · 2024Article
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- In silico designing of an epitope-based peptide vaccine cocktail against Nipah virus: an Indian population-based epidemiological study.Archives of microbiology · 2023Article
- Dual inhibition of glycolysis and glutaminolysis for synergistic therapy of rheumatoid arthritis.Arthritis research & therapy · 2023Article
- 3-Bromopyruvate-loaded bismuth sulfide nanospheres improve cancer treatment by synergizing radiotherapy with modulation of tumor metabolism.Journal of nanobiotechnology · 2023Article
- Docking and Molecular Dynamics Study to Identify Novel Phytobiologics fromLife (Basel, Switzerland) · 2022Article
- Defining the Role of Isoeugenol fromMolecules (Basel, Switzerland) · 2022Article
- Pharmacophore-based virtual screening approaches to identify novel molecular candidates against EGFR through comprehensive computational approaches andFrontiers in pharmacology · 2022Article
- 3-Bromopyruvate-mediated MCT1-dependent metabolic perturbation sensitizes triple negative breast cancer cells to ionizing radiation.Cancer & metabolism · 2021Article
- Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 - An in silico study.Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2021Article
- Methyl Jasmonate Cytotoxicity and Chemosensitization of T Cell LymphomaFrontiers in pharmacology · 2021Article
- Estimation of drug-likeness properties of GC-MS separated bioactive compounds in rare medicinalNetwork modeling and analysis in health informatics and bioinformatics · 2021Article
- Molecular docking studies, in-silico ADMET predictions and synthesis of novel PEGA-nucleosides as antimicrobial agents targeting class B1 metallo-β-lactamases.In silico pharmacology · 2021Article
- Identification and Design of a Next-Generation Multi Epitopes Bases Peptide Vaccine Candidate Against Prostate Cancer: An In Silico Approach.Cell biochemistry and biophysics · 2020Article
- Designing a novel mRNA vaccine against SARS-CoV-2: An immunoinformatics approach.International journal of biological macromolecules · 2020Article
- Competitive glucose metabolism as a target to boost bladder cancer immunotherapy.Nature reviews. Urology · 2020Review
- Computational Approaches in Preclinical Studies on Drug Discovery and Development.Frontiers in chemistry · 2020Review
- COVID-19: Rational discovery of the therapeutic potential of Melatonin as a SARS-CoV-2 main Protease Inhibitor.International journal of medical sciences · 2020Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Altered metabolism is an emerging hallmark of cancer, as malignant cells display a mammoth up-regulation of enzymes responsible for steering their bioenergetic and biosynthetic machinery. Thus, the recent anticancer therapeutic strategies focus on the targeting of metabolic enzymes, which has led to the identification of specific metabolic inhibitors. One of such inhibitors is 3-bromopyruvate (3-BP), with broad spectrum of anticancer activity due to its ability to inhibit multiple metabolic enzymes. However, the molecular characterization of its binding to the wide spectrum of target enzymes remains largely elusive. Therefore, in the present study we undertook in silico investigations to decipher the molecular nature of the docking of 3-BP with key target enzymes of glycolysis and TCA cycle by PatchDock and YASARA docking tools. Additionally, derivatives of 3-BP, dibromopyruvate (DBPA) and propionic acid (PA), with reported biological activity, were also investigated for docking to important target metabolic enzymes of 3-BP, in order to predict their therapeutic efficacy versus that of 3-BP. A comparison of the docking scores with respect to 3-BP indicated that both of these derivatives display a better binding strength to metabolic enzymes. Further, analysis of the drug likeness of 3-BP, DBPA and PA by Lipinski filter, admetSAR and FAF Drug3 indicated that all of these agents showed desirable drug-like criteria. The outcome of this investigation sheds light on the molecular characteristics of the binding of 3-BP and its derivatives with metabolic enzymes and thus may significantly contribute in designing and optimizing therapeutic strategies against cancer by using these agents.
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