Comprehensive Quantum Mechanical Study of Structural Features, Reactivity, Molecular Properties and Wave Function-Based Characteristics of Capmatinib

Lung cancer is one of the major classes of cancer affecting men. Capmatinib is developed and approved as a medicine to fight non-small lung cancer. Even though the compound is developed for the management of cancer, it may be of several other applications. To tune the property of molecules to fit diverse functions, the study of the electronic structure and other quantum mechanical properties is very important. Literature survey indicates that the detailed structure and reactivity profile of this compound was not reported. We use molecular modeling using DFT and TD-DFT methods using B3LYP/CAM-B3LYP/aug-cc-pVDZ level to study the structure, reactivity, and other Physico-chemical properties of this compound. The optical properties of the compound are compared with standard materials. Different useful indices from molecular wave function analysis present the reactivity and stability of the compound in detail. A qualitative study of non-covalent interactions was also reported along with many useful local information entropy studies, which showed that the molecule is stable with low uncertainty of electrons in spatial distribution.

Keywords: Capmatinib, DFT, Local information entropy, MESP, NCI, Structure.