ArticleLife (Basel, Switzerland)2023
3D-QSAR Studies, Molecular Docking, Molecular Dynamic Simulation, and ADMET Proprieties of Novel Pteridinone Derivatives as PLK1 Inhibitors for the Treatment of Prostate Cancer.
Article in Life (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed, 26 citations in OpenAlex.
- Investigating the prognostics and theranostic cell cycle-related genes of Hinokinin in high-grade glioma: an integrated network pharmacology, bioinformatics, and molecular docking approach.Journal, genetic engineering & biotechnology · 2026Article
- Identification of Natural Flavonoids Targeting PLK-1 as Potential Anti-Metastatic Agents: A Computational Approach.International journal of molecular sciences · 2026Article
- Green synthesis, one-pot reaction, biological evaluation, and molecular docking studies of new pyrazolo[3,4-d]tetrazolo[1,5-a]pyrimidine derivatives.Scientific reports · 2026Article
- HAp@Cell bio-films engineered from local resources involving molecular mechanisms of dye adsorption and antibacterial activity.Scientific reports · 2026Article
- Integrated computational approaches for identification of potent pyrazole-based glycogen synthase kinase-3β (GSK-3β) inhibitors: 3D-QSAR, virtual screening, docking, MM/GBSA, EC, MD simulation studies.Molecular diversity · 2025Article
- Toosendanin promotes prostate cancer cell apoptosis, ferroptosis and M1 polarization via USP39-mediated PLK1 deubiquitination.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
- An in-depth study of indolone derivatives as potential lung cancer treatment.Scientific reports · 2025Article
- Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study.Frontiers in chemistry · 2025Article
- Unveiling structural components of dibenzofuran-based MMP-12 inhibitors: a comparative classification-dependent analysis with molecular docking-based virtual screening and molecular dynamics simulation.In silico pharmacology · 2025Article
- Inhibition of carbohydrate digestive enzymes by a complementary essential oil blend: in silico and mixture design approaches.Frontiers in pharmacology · 2025Article
- Investigating Potential Cancer Therapeutics: Insight into Histone Deacetylases (HDACs) Inhibitions.Pharmaceuticals (Basel, Switzerland) · 2024Article
- First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies.In silico pharmacology · 2024Article
- 3D computer modeling of inhibitors targeting the MCF-7 breast cancer cell line.Frontiers in chemistry · 2024Article
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Authors and funding
10 authors at 6 institutions in 5 countries.
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No grant is acknowledged in the PubMed record.
Abstract
Overexpression of polo-like kinase 1 (PLK1) has been found in many different types of cancers. With its essential role in cell proliferation, PLK1 has been determined to be a broad-spectrum anti-cancer target. In this study, 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations were applied on a series of novel pteridinone derivatives as PLK1 inhibitors to discover anti-cancer drug candidates. In this work, three models—CoMFA (Q² = 0.67, R² = 0.992), CoMSIA/SHE (Q² = 0.69, R² = 0.974), and CoMSIA/SEAH (Q² = 0.66, R² = 0.975)—of pteridinone derivatives were established. The three models that were established gave Rpred2 = 0.683, Rpred 2= 0.758, and Rpred 2= 0.767, respectively. Thus, the predictive abilities of the three proposed models were successfully evaluated. The relations between the different champs and activities were well-demonstrated by the contour chart of the CoMFA and CoMSIA/SEAH models. The results of molecular docking indicated that residues R136, R57, Y133, L69, L82, and Y139 were the active sites of the PLK1 protein (PDB code: 2RKU), in which the more active ligands can inhibit the enzyme of PLK1. The results of the molecular dynamic MD simulation diagram were obtained to reinforce the previous molecular docking results, which showed that both inhibitors remained stable in the active sites of the PLK1 protein (PDB code: 2RKU) for 50 ns. Finally, a check of the ADME-Tox properties of the two most active molecules showed that molecular N° 28 could represent a good drug candidate for the therapy of prostate cancer diseases.
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