ArticleInternational journal of molecular sciences2022
A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II.
Article in International journal of molecular sciences, 2022. 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.
- Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking.Molecular diversity · 2026Article
- Cytotoxic Profiling of 3',4',5'-Trimethoxychalcones Reveals Cell-Line-Dependent Cytotoxic Activity: An In Vitro and In Silico Study.Chemistry & biodiversity · 2026Article
- ConvAHKG: Action-based hybrid knowledge graph with a dual-channel convolutional approach for drug repurposing.Scientific reports · 2026Article
- Molecular Docking and Target-Specific Binding Profiles of Benzosuberane-Based Compounds.ChemMedChem · 2025Review
- Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors.Molecular diversity · 2025Article
- Pharmacological Evaluation of active compounds in papaya associated with thrombocytopenia inhibition in dengue patients through in silico approaches.Scientific reports · 2025Article
- Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches.Cell biochemistry and biophysics · 2025Article
- Article
- Support Vector Machine-Based Prediction Models for Drug Repurposing and Designing Novel Drugs for Colorectal Cancer.ACS omega · 2024Article
- DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras.PloS one · 2024Article
- Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Experimental and theoretical study on the regioselective bis- or polyalkylation of 6-amino-2-mercapto-3RSC advances · 2022Article
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6 authors.
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Abstract
Computational chemistry, molecular docking, and drug design approaches, combined with the biochemical evaluation of the antitumor activity of selected derivatives of the thiouracil-based dihydroindeno pyrido pyrimidines against topoisomerase I and II. The IC50 of other cell lines including the normal human lung cell line W138, lung cancer cell line, A549, breast cancer cell line, MCF-7, cervical cancer, HeLa, and liver cancer cell line HepG2 was evaluated using biochemical methods. The global reactivity descriptors and physicochemical parameters were computed, showing good agreement with the Lipinski and Veber's rules of the drug criteria. The molecular docking study of the ligands with the topoisomerase protein provides the binding sites, binding energies, and deactivation constant for the inhibition pocket. Various biochemical methods were used to evaluate the IC50 of the cell lines. The QSAR model was developed for colorectal cell line HCT as a case study. Four QSAR statistical models were predicted between the IC50 of the colorectal cell line HCT to correlate the anticancer activity and the computed physicochemical and quantum chemical global reactivity descriptors. The predictive power of the models indicates a good correlation between the observed and the predicted activity.
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