ArticleACS omega2020
Discovery of Novel Coumarin Analogs against the α-Glucosidase Protein Target of Diabetes Mellitus: Pharmacophore-Based QSAR, Docking, and Molecular Dynamics Simulation Studies.
Article in ACS omega, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 52 citations in OpenAlex.
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- Designing a novel drug-drug conjugate as a prodrug for breast cancer therapy: in silico insights.Molecular diversity · 2025Article
- α-Glucosidase inhibitory activity of polyphenol-rich sugarcane extract: screening and mechanistic insights based on biolayer interferometry-mass spectrometry.Frontiers in nutrition · 2025Article
- Exploring the Blood Glucose-Lowering Potential of the Umami Peptides LADW and EEAEGT Derived from Tuna Skeletal Myosin: Perspectives from α-Glucosidase Inhibition and Starch Interaction.Foods (Basel, Switzerland) · 2024Article
- The Anti-Diabetic Effects of Medicinal Plants Belonging to the Liliaceae Family: Potential Alpha Glucosidase Inhibitors.Drug design, development and therapy · 2024Review
- Discovery of novel dihydro-pyrimidine hybrids: insight into the design, synthesis, biological evaluation and absorption, distribution, metabolism and excretion studies.Future medicinal chemistry · 2024Article
- Binding interactions of hydrophobically-modified flavonols with β-glucosidase: fluorescence spectroscopy and molecular modelling study.RSC advances · 2023Article
- Anti-α-Glucosidase, SAR Analysis, and Mechanism Investigation of Indolo[1,2-b]isoquinoline Derivatives.Molecules (Basel, Switzerland) · 2023Article
- Anti-Glucotoxicity Effect of PhytoconstituentsInternational journal of molecular sciences · 2023Review
- Discovery of New Boswellic Acid Hybrid 1Pharmaceuticals (Basel, Switzerland) · 2023Article
- Arylcoumarin perturbs SARS-CoV-2 pathogenesis by targeting the S-protein/ACE2 interaction.Scientific reports · 2022Article
- Unravelling theMolecules (Basel, Switzerland) · 2022Article
- Antimicrobial Peptides from Human Microbiome Against Multidrug Efflux Pump of Pseudomonas aeruginosa: a Computational Study.Probiotics and antimicrobial proteins · 2022Article
- Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity.Biomolecules · 2021Review
- Identification of Severe Acute Respiratory Syndrome Coronavirus-2 inhibitors through in silico structure-based virtual screening and molecular interaction studies.Journal of molecular recognition : JMR · 2021Article
- A Review of Coumarins and Coumarin-Related Compounds for Their Potential Antidiabetic Effect.Clinical medicine insights. Endocrinology and diabetes · 2021Review
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Diabetes mellitus (DM) is a chronic metabolic disease, the third killer of mankind. The finding of potent drugs against diabetes remains challenging. In the present study, coumarin derivatives with known biological activity against diabetic protein have been used to predict functional groups' positions on coumarin derivatives. α-Glucosidase is a brush border membrane-bound lysosomal enzyme from the hydrolase enzyme family. It plays an important role in the metabolism of glycoproteins. Inhibitors of lysosomal α-glucosidase can reduce postprandial hyperglycemia. Due to this, lysosomal α-glucosidase is a good therapeutic target for drugs. A total of 116 coumarin derivatives with IC50 values against lysosomal α-glucosidase were selected for a CADD (computer-aided drug design) approach to identify more potent drugs. Pharmacophore modeling and atom-based 3-QSAR of 116 active compounds against lysosomal α-glucosidase were performed and identified positions and types of groups to increase activity. We performed molecular docking of 116 coumarin derivatives against the lysosomal α-glucosidase enzyme, and three compounds (isorutarine, 10_, and 36) resulted in a docking score of -7.64, -7.12, and -6.86 kcal/mol. The molecular dynamics simulation of the above three molecules and protein complex performed for 100 ns supported the interaction stability of isorutarine, 10_, and 36 with the lysosomal binding site α-glucosidase.
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