ArticleMolecules (Basel, Switzerland)2020
Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 59 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
59 citing papers in PubMed, 158 citations in OpenAlex.
- Identification of FDA-Approved Drugs as Potential Inhibitors of WEE2: Structure-Based Virtual Screening and Molecular Dynamics with Perspectives for Machine Learning-Assisted Prioritization.Life (Basel, Switzerland) · 2026Article
- In silico identification of novel PTP1B inhibitors by the investigation of molecular mechanism, QSAR, and DFT studies.In silico pharmacology · 2026Article
- Article
- Identification of bioactive phytoconstituents as promising ABL2 inhibitors using virtual screening and molecular dynamics simulation.Scientific reports · 2025Article
- Apigenin-mediated MARK4 inhibition: a novel approach in advancing Alzheimer's disease therapeutics.Molecular diversity · 2025Article
- Structure-Guided Identification and Evaluation of Epalrestat and Ranirestat-Like Compounds Against Aldose Reductase: Therapeutic Management of Diabetic Neuropathy.ChemistryOpen · 2025Article
- Exploring the binding of cinchonine with human transferrin: combined experimental and computational approaches.Scientific reports · 2025Article
- Machine learning-driven prediction models and mechanistic insights into cardiovascular diseases: deciphering the environmental endocrine disruptors nexus.Journal of translational medicine · 2025Article
- Anti-amyloidogenic properties of 5‑caffeoylquinic acid-capped selenium nanoparticles.Scientific reports · 2025Article
- Unraveling the Potential of SGK1 in Osteoporosis: From Molecular Mechanisms to Therapeutic Targets.Biomolecules · 2025Review
- Structure-guided screening identified bioactive phytoconstituents Hernandonine and Anolobine as potential inhibitors of dual specificity protein kinase CLK1.Scientific reports · 2025Article
- Exploring bioactive phytochemicals as ULK1 activators for enhancing cytoprotective autophagy in amyotrophic lateral sclerosis.Frontiers in pharmacology · 2025Article
- Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus.Current computer-aided drug design · 2025Article
- Structure-based identification of Jervine as a potent dual-targeting inhibitor of cell cycle kinases.Frontiers in pharmacology · 2025Article
- In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders.PloS one · 2025Article
- Molecular docking and dynamics in protein serine/threonine kinase drug discovery: advances, challenges, and future perspectives.Frontiers in pharmacology · 2025Review
- Computational drug repurposing reveals Alectinib as a potential lead targeting Cathepsin S for therapeutic developments against cancer and chronic pain.Frontiers in bioinformatics · 2025Article
- Article
- Article
- Flunarizine as a potential repurposed drug for the serotonin transporter inhibition: an integrated approach for therapeutic development against major depressive disorder.Frontiers in pharmacology · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors at 3 institutions in 2 countries.
Funding
Abstract
Serum and glucocorticoid-regulated kinase 1 (SGK1) is a serine/threonine kinase that works under acute transcriptional control by several stimuli, including serum and glucocorticoids. It plays a significant role in the cancer progression and metastasis, as it regulates inflammation, apoptosis, hormone release, neuro-excitability, and cell proliferation. SGK1 has recently been considered as a potential drug target for cancer, diabetes, and neurodegenerative diseases. In the present study, we have performed structure-based virtual high-throughput screening of natural compounds from the ZINC database to find potential inhibitors of SGK1. Initially, hits were selected based on their physicochemical, absorption, distribution, metabolism, excretion, and toxicity (ADMET), and other drug-like properties. Afterwards, PAINS filter, binding affinities estimation, and interaction analysis were performed to find safe and effective hits. We found four compounds bearing appreciable binding affinity and specificity towards the binding pocket of SGK1. The docking results were complemented by all-atom molecular dynamics simulation for 100 ns, followed by MM/PBSA, and principal component analysis to investigate the conformational changes, stability, and interaction mechanism of SGK1 in-complex with the selected compound ZINC00319000. Molecular dynamics simulation results suggested that the binding of ZINC00319000 stabilizes the SGK1 structure, and it leads to fewer conformational changes. In conclusion, the identified compound ZINC00319000 might be further exploited as a scaffold to develop promising inhibitors of SGK1 for the therapeutic management of associated diseases, including cancer.
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.