In Silico Strategy for Targeting the mTOR Kinase at Rapamycin Binding Site by Small Molecules

In Silico Strategy for Targeting the mTOR Kinase at Rapamycin Binding Site by Small Molecules

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 modell...

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Bibliographic Details
Main Authors: Serena Vittorio, Rosaria Gitto, Ilenia Adornato, Emilio Russo, Laura De Luca
Format: Article
Language:English
Published: MDPI AG 2021-02-01
Series:Molecules
Subjects:
mTOR
molecular dynamics simulation
ternary complex FKBP12-rapamycin-FRB
molecular docking and structure-based virtual screening
pharmacophore modeling
Online Access:https://www.mdpi.com/1420-3049/26/4/1103

Internet

https://www.mdpi.com/1420-3049/26/4/1103

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