Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule

This research paper presents a comprehensive study on a novel NAMPT (Nicotinamide phosphoribosyl transferase) inhibitor molecule, N- [4- [(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl] phenyl]-5,7dihydropyrrolo [3,4-b] pyridine-6-carboxamide], with the potential applications in cancer therapy. We performed quantum chemical calculations with DFT and topological investigations on the molecule to understand its electronic properties and chemical behaviour. The study covers basic molecular properties, molecular planarity and various electronic properties, including the HOMO (Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital) energy levels, the energy gap of 4.09 eV, ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, chemical softness, electrophilicity index, Mulliken atomic charges, Laplacian bond order, and ESP (Electrostatic Potential) properties. Moreover, we studied the nature of bonding and interactions within the molecule using ELF (Electron Localization Function), LOL (Localized Orbital Locator), RDG (Reduced Density Gradient), and NCI (Non-covalent Interaction). An analysis of the title molecule's molecular thermodynamic properties demonstrates its intrinsic stability under thermal and quantum effects. Molecular docking studies were also performed to reveal how the molecule interacts with its target protein, exhibiting a strong binding affinity for NAMPT target proteins (7PPF and 5WI0), which could help develop future cancer drugs. This multifaceted investigation provides a detailed understanding of the molecular structure and interactions of the molecule with NAMPT protein, potentially paving the way for its potential use as a cancer therapy.