ArticleScientific reports2016
Discovering new mTOR inhibitors for cancer treatment through virtual screening methods and in vitro assays.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Rewiring mTOR signaling in Alzheimer's disease: emerging mTOR modulators beyond oncology.Bioscience reports · 2026Review
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- Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors.Journal of cheminformatics · 2024Article
- CombinedPharmaceuticals (Basel, Switzerland) · 2022Article
- Computer-Aided Drug Design Boosts RAS Inhibitor Discovery.Molecules (Basel, Switzerland) · 2022Review
- Emerging Promise of Computational Techniques in Anti-Cancer Research: At a Glance.Bioengineering (Basel, Switzerland) · 2022Review
- Rational design and synthesis of modified natural peptides from Boana pulchella (anura) as acetylcholinesterase inhibitors and antioxidants.Amino acids · 2022Article
- A multi-task FP-GNN framework enables accurate prediction of selective PARP inhibitors.Frontiers in pharmacology · 2022Article
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- AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery.International journal of molecular sciences · 2021Article
- Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeutics.Pharmaceuticals (Basel, Switzerland) · 2021Article
- The Protective Effects of a Combination of an Arginine Silicate Complex and Magnesium Biotinate Against UV-Induced Skin Damage in Rats.Frontiers in pharmacology · 2021Article
- Machine Learning Enables Accurate and Rapid Prediction of Active Molecules Against Breast Cancer Cells.Frontiers in pharmacology · 2021Article
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- Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis.BioMed research international · 2017Article
- Far-infrared suppresses skin photoaging in ultraviolet B-exposed fibroblasts and hairless mice.PloS one · 2017Article
- EGAR, A Food Protein-Derived Tetrapeptide, Reduces Seizure Activity in Pentylenetetrazole-Induced Epilepsy Models Through α-Amino-3-Hydroxy-5-Methyl-4-Isoxazole Propionate Receptors.Neurotherapeutics : the journal of the American Society for Experimental NeuroTherapeutics · 2017Article
- Diallyl disulfide induces apoptosis and autophagy via mTOR pathway in myeloid leukemic cell line.Tumour biology : the journal of the International Society for Oncodevelopmental Biology and Medicine · 2016Article
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Mammalian target of rapamycin (mTOR) is an attractive target for new anticancer drug development. We recently developed in silico models to distinguish mTOR inhibitors and non-inhibitors. In this study, we developed an integrated strategy for identifying new mTOR inhibitors using cascaded in silico screening models. With this strategy, fifteen new mTOR kinase inhibitors including four compounds with IC50 values below 10 μM were discovered. In particular, compound 17 exhibited potent anticancer activities against four tumor cell lines, including MCF-7, HeLa, MGC-803, and C6, with IC50 values of 1.90, 2.74, 3.50 and 11.05 μM. Furthermore, cellular studies and western blot analyses revealed that 17 induces cell death via apoptosis by targeting both mTORC1 and mTORC2 within cells and arrests the cell cycle of HeLa at the G1/G0-phase. Finally, multi-nanosecond explicit solvent simulations and MM/GBSA analyses were carried out to study the inhibitory mechanisms of 13, 17, and 40 for mTOR. The potent compounds presented here are worthy of further investigation.
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