2D QSAR and Atom based 3D QSAR study of Tropomyosin Receptor Kinases inhibition by pyrazol derivatives

Quantitative Structure Activity Relationship (QSAR) studies are tools mostly used in many research areas, including drug discovery process. The tropomyosin receptor kinase (TRK) family are emerging as an important target for cancer therapeutics. The atom based 3D QSAR model and 2D QSAR model were designed and suitable models were generated useful for predicting the tetrahydropyrrolo[3,4-c]pyrazol derivatives prior to their synthesis, developed for predicting the anti-cancer activity against TRKs . The given study indicates the credibility of derived QSAR model by the determination of suitable statistical parameters as we have observed high relationship between experimental and predicted activity values showing ligand molecule larotrectinib with various possibilities of structural modifications to develop potential molecules with significant TRKs inhibitory activity and also predict the activity of any unknown derivative. The data reported by the above QSAR models provides necessary directions for the designing of new TRKs inhibitors against cancer.