ArticleInternational journal of molecular sciences2016
Computational Study on New Natural Compound Inhibitors of Pyruvate Dehydrogenase Kinases.
Article in International journal of molecular sciences, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 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
22 citing papers in PubMed, 73 citations in OpenAlex.
- Development andACS omega · 2026Article
- Identification of Novel Progesterone Receptor (PR) Inhibitors (Pharmaceuticals (Basel, Switzerland) · 2025Article
- Screening and Activity Evaluation of Novel BCR-ABL/T315I Tyrosine Kinase Inhibitors.Current medicinal chemistry · 2024Article
- Revisited Metabolic Control and Reprogramming Cancers by Means of the Warburg Effect in Tumor Cells.International journal of molecular sciences · 2022Review
- Small molecule targeting FOXM1 DNA binding domain exhibits anti-tumor activity in ovarian cancer.Cell death discovery · 2022Article
- Identification of Potential Antiviral Inhibitors from Hydroxychloroquine and 1,2,4,5-Tetraoxanes Analogues and Investigation of the Mechanism of Action in SARS-CoV-2.International journal of molecular sciences · 2022Article
- Identification of New KRAS G12D Inhibitors through Computer-Aided Drug Discovery Methods.International journal of molecular sciences · 2022Article
- The Discovery of Novel PGK1 Activators as Apoptotic Inhibiting and Neuroprotective Agents.Frontiers in pharmacology · 2022Article
- Novel Therapies for Tongue Squamous Cell Carcinoma Patients with High-Grade Tumors.Life (Basel, Switzerland) · 2021Article
- Article
- Ten-gene signature reveals the significance of clinical prognosis and immuno-correlation of osteosarcoma and study on novel skeleton inhibitors regarding MMP9.Cancer cell international · 2021Article
- ADMET profile and virtual screening of plant and microbial natural metabolites as SARS-CoV-2 S1 glycoprotein receptor binding domain and main protease inhibitors.European journal of pharmacology · 2021Article
- Multicopper oxidase (MCO) laccase from3 Biotech · 2020Article
- Computational study on new natural compound inhibitors of indoleamine 2,3-dioxygenase 1.Aging · 2020Article
- Huzhangoside A Suppresses Tumor Growth through Inhibition of Pyruvate Dehydrogenase Kinase Activity.Cancers · 2019Article
- Article
- Effects of intermittent hypoxia training on leukocyte pyruvate dehydrogenase kinase 1 (PDK-1) mRNA expression and blood insulin level in prediabetes patients.European journal of applied physiology · 2019Article
- Article
- Computational Exploration for Lead Compounds That Can Reverse the Nuclear Morphology in Progeria.BioMed research international · 2017Article
- Dicumarol inhibits PDK1 and targets multiple malignant behaviors of ovarian cancer cells.PloS one · 2017Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Pyruvate dehydrogenase kinases (PDKs) are key enzymes in glucose metabolism, negatively regulating pyruvate dehyrogenase complex (PDC) activity through phosphorylation. Inhibiting PDKs could upregulate PDC activity and drive cells into more aerobic metabolism. Therefore, PDKs are potential targets for metabolism related diseases, such as cancers and diabetes. In this study, a series of computer-aided virtual screening techniques were utilized to discover potential inhibitors of PDKs. Structure-based screening using Libdock was carried out following by ADME (adsorption, distribution, metabolism, excretion) and toxicity prediction. Molecular docking was used to analyze the binding mechanism between these compounds and PDKs. Molecular dynamic simulation was utilized to confirm the stability of potential compound binding. From the computational results, two novel natural coumarins compounds (ZINC12296427 and ZINC12389251) from the ZINC database were found binding to PDKs with favorable interaction energy and predicted to be non-toxic. Our study provide valuable information of PDK-coumarins binding mechanisms in PDK inhibitor-based drug discovery.
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.