ArticlePharmaceuticals (Basel, Switzerland)2021
Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeutics.
Article in Pharmaceuticals (Basel, Switzerland), 2021. 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.
- Hydroxysafflor Yellow A improves diabetic nephropathy by inhibiting PI3K/AKT/mTOR pathway based on a multidimensional study.Frontiers in medicine · 2026Article
- Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein.PloS one · 2025Article
- Review
- Marine-Derived Compounds for CDK5 Inhibition in Cancer: Integrating Multi-Stage Virtual Screening, MM/GBSA Analysis and Molecular Dynamics Investigations.Metabolites · 2023Article
- mTOR as a Potential Target for the Treatment of Microbial Infections, Inflammatory Bowel Diseases, and Colorectal Cancer.International journal of molecular sciences · 2022Review
- Natural Products of Marine Origin for the Treatment of Colorectal and Pancreatic Cancers: Mechanisms and Potential.International journal of molecular sciences · 2022Review
- Marine fungal metabolites as a source of drug leads against aquatic pathogens.Applied microbiology and biotechnology · 2022Review
- Potential Effects of Romanian Propolis Extracts against Pathogen Strains.International journal of environmental research and public health · 2022Article
- Investigating natural compounds against oncogenic RET tyrosine kinase using pharmacoinformatic approaches for cancer therapeutics.RSC advances · 2021Article
- Investigation of Marine-Derived Natural Products as Raf Kinase Inhibitory Protein (RKIP)-Binding Ligands.Marine drugs · 2021Article
- Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics.International journal of molecular sciences · 2021Article
- Identification of Flavonoids as Putative ROS-1 Kinase Inhibitors Using Pharmacophore Modeling for NSCLC Therapeutics.Molecules (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
The mammalian target of rapamycin (mTOR) is a serine/threonine kinase portraying a quintessential role in cellular proliferation and survival. Aberrations in the mTOR signaling pathway have been reported in numerous cancers including thyroid, lung, gastric and ovarian cancer, thus making it a therapeutic target. To attain this objective, an in silico investigation was designed, employing a pharmacophore modeling approach. A structure-based pharmacophore (SBP) model exploiting the key features of a selective mTOR inhibitor, Torkinib directed at the ATP-binding pocket was generated. A Marine Natural Products (MNP) library was screened using SBP model as a query. The retrieved compounds after consequent drug-likeness filtration were subjected to molecular docking with mTOR, thus revealing four MNPs with better scores than Torkinib. Successive refinement via molecular dynamics simulations demonstrated that the hits formed crucial interactions with key residues of the pocket. Furthermore, the four identified hits exhibited good binding free energy scores through MM-PBSA calculations and the subsequent in silico toxicity assessments displayed three hits deemed essentially non-carcinogenic and non-mutagenic. The hits presented in this investigation could act as potent ATP-competitive mTOR inhibitors, representing a platform for the future discovery of drugs from marine natural origin.
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Registered trials
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