ArticleDrug design, development and therapy2014
QSAR and docking studies on xanthone derivatives for anticancer activity targeting DNA topoisomerase IIα.
Article in Drug design, development and therapy, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 61 citations in OpenAlex.
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- 3D-QSAR assisted identification of selective CYP1B1 inhibitors: an effective bioisosteric replacement/molecular docking/electrostatic complementarity analysis.Molecular diversity · 2023Article
- In Silico Identification of Novel Derivatives of Rifampicin Targeting Ribonuclease VapC2 ofMolecules (Basel, Switzerland) · 2023Article
- The combination of multi-approach studies to explore the potential therapeutic mechanisms of imidazole derivatives as an MCF-7 inhibitor in therapeutic strategies.Frontiers in chemistry · 2023Article
- Developmental landscape of computational techniques to explore the potential phytochemicals fromFrontiers in molecular biosciences · 2023Article
- Exploring the anti-SARS-CoV-2 main protease potential of FDA approved marine drugs using integrated machine learning templates as predictive tools.International journal of biological macromolecules · 2022Article
- An Update on the Anticancer Activity of Xanthone Derivatives: A Review.Pharmaceuticals (Basel, Switzerland) · 2021Review
- Diptool-A Novel Numerical Tool for Membrane Interactions Analysis, Applying to Antimicrobial Detergents and Drug Delivery Aids.Materials (Basel, Switzerland) · 2021Article
- Evaluation of the Antioxidant, Antidiabetic, and Antiplasmodial Activities of Xanthones Isolated fromBiomedicines · 2021Article
- Pharmacoinformatics and molecular docking reveal potential drug candidates against Schizophrenia to target TAAR6.Journal of cellular physiology · 2019Article
- Optimization of Thiazolidone Scaffolds Using Pocket Modeling for Development of Potential Secretory System Inhibitors ofTurkish journal of pharmaceutical sciences · 2019Article
- 3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition.Scientific reports · 2019Article
- Virtual screening, Docking, ADMET and System Pharmacology studies on Garcinia caged Xanthone derivatives for Anticancer activity.Scientific reports · 2018Article
- Unraveling the bioactivity of anticancer peptides as deduced from machine learning.EXCLI journal · 2018Review
- Article
- Novel series of 1,2,4-trioxane derivatives as antimalarial agents.Journal of enzyme inhibition and medicinal chemistry · 2017Article
- Novel xanthone-polyamine conjugates as catalytic inhibitors of human topoisomerase IIα.Bioorganic & medicinal chemistry letters · 2017Article
- 3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7.Scientific reports · 2017Article
- Pharmacoinformatics, Adaptive Evolution, and Elucidation of Six Novel Compounds for Schizophrenia Treatment by Targeting DAOA (G72) Isoforms.BioMed research international · 2017Article
- Pharmacoinformatic and molecular docking studies reveal potential novel antidepressants against neurodegenerative disorders by targeting HSPB8.Drug design, development and therapy · 2016Article
Corrections and comments
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Due to the high mortality rate in India, the identification of novel molecules is important in the development of novel and potent anticancer drugs. Xanthones are natural constituents of plants in the families Bonnetiaceae and Clusiaceae, and comprise oxygenated heterocycles with a variety of biological activities along with an anticancer effect. To explore the anticancer compounds from xanthone derivatives, a quantitative structure activity relationship (QSAR) model was developed by the multiple linear regression method. The structure-activity relationship represented by the QSAR model yielded a high activity-descriptors relationship accuracy (84%) referred by regression coefficient (r(2)=0.84) and a high activity prediction accuracy (82%). Five molecular descriptors - dielectric energy, group count (hydroxyl), LogP (the logarithm of the partition coefficient between n-octanol and water), shape index basic (order 3), and the solvent-accessible surface area - were significantly correlated with anticancer activity. Using this QSAR model, a set of virtually designed xanthone derivatives was screened out. A molecular docking study was also carried out to predict the molecular interaction between proposed compounds and deoxyribonucleic acid (DNA) topoisomerase IIα. The pharmacokinetics parameters, such as absorption, distribution, metabolism, excretion, and toxicity, were also calculated, and later an appraisal of synthetic accessibility of organic compounds was carried out. The strategy used in this study may provide understanding in designing novel DNA topoisomerase IIα inhibitors, as well as for other cancer targets.
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