Quantum mechanical calculations on Ensartinib drug

Ensartinib is a next-generation anaplastic lymphoma kinase (ALK) inhibitor, recently approved for the treatment of ALK-positive non-small cell lung cancer (NSCLC). In this study, density functional theory (DFT) calculations were employed to investigate the molecular structure, electronic properties, and thermodynamic parameters of Ensartinib. The calculations were performed using the B3LYP functional with the 6-311+G basis set, providing comprehensive insights into bond lengths, bond angles, dihedral angles, dipole moment, polarizability, zero-point energy, enthalpy, Gibbs free energy, vibrational frequencies, and the HOMO-LUMO energy gap. The HOMO-LUMO gap of -0.13131 eV indicates significant electronic reactivity, which may influence the drug’s pharmacokinetic and pharmacodynamic behavior. These results contribute to a detailed understanding of Ensartinib's molecular properties, potentially aiding in the rational design and optimization of more effective ALK inhibitors.