ArticleInternational journal of molecular sciences2020
Discovery of Small-Molecule Activators for Glucose-6-Phosphate Dehydrogenase (G6PD) Using Machine Learning Approaches.
Article in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 18 citations in OpenAlex.
- Evaluation of Betanin on Key Enzymes Related to Obesity, Diabetes, Insulin Signaling Pathway, and Metabolic Disorders: In Vitro, Cellular, and In Silico Study.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Regulation of ferroptosis in colorectal cancer through therapeutic modulation and miRNA targeting.Biochemistry and biophysics reports · 2026Article
- Evaluation of Three Mutations in Codon 385 of Glucose-6-Phosphate Dehydrogenase via Biochemical and In Silico Analysis.International journal of molecular sciences · 2024Article
- The Experimentalist's Guide to Machine Learning for Small Molecule Design.ACS applied bio materials · 2024Review
- Substitution of arginine 219 by glycine compromises stability, dimerization, and catalytic activity in a G6PD mutant.Communications biology · 2023Article
- The evolution of small molecule enzyme activators.RSC medicinal chemistry · 2023Review
- Preliminary Study of Structural Changes of Glucose-6-Phosphate Dehydrogenase Deficiency Variants.BioMedicine · 2022Article
- A Novel Sesquiterpene Lactone Xanthatin-13-(pyrrolidine-2-carboxylic acid) Isolated from Burdock Leaf Up-Regulates Cells' Oxidative Stress Defense Pathway.Antioxidants (Basel, Switzerland) · 2021Article
- Treatment strategies for glucose-6-phosphate dehydrogenase deficiency: past and future perspectives.Trends in pharmacological sciences · 2021Review
- Antiparkinsonian activity of Cucurbita pepo seeds along with possible underlying mechanism.Metabolic brain disease · 2021Article
- RNA-Seq reveals placental growth factor regulates the human retinal endothelial cell barrier integrity by transforming growth factor (TGF-β) signaling.Molecular and cellular biochemistry · 2020Article
- Prediction Model of Aryl Hydrocarbon Receptor Activation by a Novel QSAR Approach, DeepSnap-Deep Learning.Molecules (Basel, Switzerland) · 2020Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Glucose-6-Phosphate Dehydrogenase (G6PD) is a ubiquitous cytoplasmic enzyme converting glucose-6-phosphate into 6-phosphogluconate in the pentose phosphate pathway (PPP). The G6PD deficiency renders the inability to regenerate glutathione due to lack of Nicotine Adenosine Dinucleotide Phosphate (NADPH) and produces stress conditions that can cause oxidative injury to photoreceptors, retinal cells, and blood barrier function. In this study, we constructed pharmacophore-based models based on the complex of G6PD with compound AG1 (G6PD activator) followed by virtual screening. Fifty-three hit molecules were mapped with core pharmacophore features. We performed molecular descriptor calculation, clustering, and principal component analysis (PCA) to pharmacophore hit molecules and further applied statistical machine learning methods. Optimal performance of pharmacophore modeling and machine learning approaches classified the 53 hits as drug-like (18) and nondrug-like (35) compounds. The drug-like compounds further evaluated our established cheminformatics pipeline (molecular docking and
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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.