In silico design of natural-based structures as drug candidates to inhibit ROS1 protein.

ABSTRACT: Kinases modulate protein activities through phosphate group transfers, regulating cellular functions. Mutations in kinases are related to cancer initiation, progression, and recurrence. Kinase inhibitors, such as Crizotinib, have demonstrated efficacy against specific cancers; however, limitations and adverse effects necessitate the development and discovery of novel, potent inhibitors. This study employs Computer-Aided Drug Design techniques to develop natural product-based structures targeting the ROS1 Kinase Domain. Molecular fingerprints, molecular dynamics simulations, Docking, and quantum calculations are utilized for virtual screening and structure evaluation. A compound library is constructed, and candidates are screened based on Computer-Aided Drug Design techniques. Notably, one

SUBMITTER: Maleki M 

PROVIDER: S-EPMC12583469 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature