ArticleHeliyon2024
Design of novel potent selective survivin inhibitors using 2D-QSAR modeling, molecular docking, molecular dynamics, and ADMET properties of new MX-106 hydroxyquinoline scaffold derivatives.
Article in Heliyon, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agents.Journal of computer-aided molecular design · 2026Article
- Multiscale mechanistic modeling for the rational design of novel dual-target candidates against acetylcholinesterase and NADPH oxidase: an advanced computational study.Frontiers in chemistry · 2026Article
- In silico design of novel pyridazine derivatives as balanced multifunctional agents against Alzheimer's disease.Scientific reports · 2025Article
- Design of novel pyrazole and benzofuran-based derivatives as potent acetylcholinesterase inhibitors for Alzheimer's disease management.Frontiers in chemistry · 2025Article
- Article
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Authors and funding
8 authors.
Funding
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Abstract
Given the critical role of survivin (BIRC5) in tumor cell regulation, developing novel inhibitors represents a promising approach for cancer therapy. This study details the design of innovative survivin inhibitors based on the hydroxyquinoline scaffold of our previously reported lead compound, MX-106. Our study identified nine compounds whose inhibitory activity is expected to be superior to that of the most active molecule in the series. These compounds demonstrated potent suppression of MDA-MB-435 breast cancer cell proliferation in vitro and exhibited enhanced metabolic stability compared to the series' most active member. To evaluate these derivatives as potential survivin inhibitors, we employed a multi-faceted approach combining 2D-QSAR methods, molecular docking, molecular dynamics, and ADMET property assessment. Our molecular modeling studies led to the design of nine novel compounds (Pred1-Pred9) predicted to exhibit potent survivin inhibitory activity based on MLR models. To assess their suitability as drug candidates, we recommend a thorough evaluation of their ADMET properties. These compounds hold promise as innovative anticancer agents targeting survivin, similar to the established MX-106.
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Registered trials
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