ArticleMolecules (Basel, Switzerland)2021
In Silico Strategy for Targeting the mTOR Kinase at Rapamycin Binding Site by Small Molecules.
Article in Molecules (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.
- Phosphoinositides and inositol phosphates as molecular glues.FEBS letters · 2026Review
- Exploiting autophagy-targeting natural compounds for potential antimicrobial actions.Autophagy · 2026Review
- Article
- Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach.Scientific reports · 2025Article
- mTOR Pathway Inhibition, Anticancer Activity and In Silico Calculations of Novel Hydrazone Derivatives in Two- and Three-Dimensional Cultured Type 1 Endometrial Cancer Cells.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Discovery of a New Class of 1-(4-Sulfamoylbenzoyl)piperidine-4-carboxamides as Human Carbonic Anhydrase Inhibitors.ACS medicinal chemistry letters · 2024Article
- Molecular docking and dynamics simulation of farnesol as a potential anticancer agent targeting mTOR pathway.In silico pharmacology · 2024Article
- Combined Deep Learning and Molecular Modeling Techniques on the Virtual Screening of New mTOR Inhibitors from the Thai Mushroom Database.ACS omega · 2023Article
- Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE scoring, dynamic studies, and pharmacokinetic prediction.Molecular diversity · 2023Article
- Virtual Screening and Binding Analysis of Potential CD58 Inhibitors in Colorectal Cancer (CRC).Molecules (Basel, Switzerland) · 2023Article
- Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach.Molecular diversity · 2023Article
- Interaction of Aggregated Cationic Porphyrins with Human Serum Albumin.International journal of molecular sciences · 2023Article
Corrections and comments
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Authors and funding
5 authors.
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Abstract
Computer aided drug-design methods proved to be powerful tools for the identification of new therapeutic agents. We employed a structure-based workflow to identify new inhibitors targeting mTOR kinase at rapamycin binding site. By combining molecular dynamics (MD) simulation and pharmacophore modelling, a simplified structure-based pharmacophore hypothesis was built starting from the FKBP12-rapamycin-FRB ternary complex retrieved from RCSB Protein Data Bank (PDB code 1FAP). Then, the obtained model was used as filter to screen the ZINC biogenic compounds library, containing molecules derived from natural sources or natural-inspired compounds. The resulting hits were clustered according to their similarity; moreover, compounds showing the highest pharmacophore fit-score were chosen from each cluster. The selected molecules were subjected to docking studies to clarify their putative binding mode. The binding free energy of the obtained complexes was calculated by MM/GBSA method and the hits characterized by the lowest ΔG
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