QSAR Modeling for Predicting the Activities of Quinoline Hydrogenation with Group 8–9 Metal Catalysts
Rodolfo Izquierdo1*, Rafael Zadorosny1, Alfonso Pulgar1, Edimar S. Duran1, Merlín Rosales2, and Néstor Cubillan3
1 Departamento de Física e Química, Universidade Estadual Paulista (UNESP), Faculdade de Engenharia, Caixa Postal 31, 15385-000, Ilha Solteira, SP, Brazil.
2 Universidad de Cartagena, Facultad de Ciencias Exactas y Naturales, Grupo de Química Bioorgánica, Cartagena de Indias (Colombia).
3 Programa de Química, Facultad de Ciencias Básicas, Universidad del Atlántico, Barranquilla, Colombia
Abstract:
Nowadays, the design processes of new materials based on trial and error and chemical intuition have been replaced by methods based on in-silico design. The Quantitative Structure-Property Relationships (QSPR), which use molecular descriptors as predictor variables, represent an efficient time and resource consumption alternative. These methods have been used successfully in drug design. In this work, we intend to evaluate the use of QSPR to predict the catalytic activity of transition metal complexes, particularly Ru, Rh, Os, and Ir, toward the hydrogenation of quinoline. The set of molecular descriptors to be used belongs to the TOMOCOMD 3D scheme, an acronym for TOpological MOlecular COMputer Design, based on linear, bilinear and quadratic forms of linear algebra. These families of descriptors show high performance in predicting biological activities in compounds with pharmacological applications. For the first time, a TOMOCOMD 3D scheme was applied to predict catalytic activities for the hydrogenation of quinoline by complexes based on Ru, Rh, Os, and Ir.
Keywords: Homogeneous Hydrogenation, Quantitative Structure-Property Relationships, QuBiLS-MIDAS, catalyst design
Acknowledgements:
The authors thank UNESP for the financial support through Edital PROPe 05/2024 (UNESP-project: 5530), gridUNESP, CESUP-UFRGS, CENAPAD-SP, CAPES-finance code 001, CNPq grant 310428/2021-1.
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