Exploring the Quantum Mechanics of Iptacopan Drug: A Comprehensive Analysis ofStructural, Vibrational, and Electronic Characteristics

This study employs quantum mechanical calculations using the B۳LYP/۶-۳۱۱+G computationalapproach to assess the structural and electronic attributes of Iptacopan as a treatment for Paroxysmal NocturnalHemoglobinuria (PNH). By delving into the molecular structure, vibrational frequencies, and electronic energy,we analyze the connections distances, connections angles, torsion angles, and the energy disparity between theHighest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO).

کلیدواژه ها:

B۳LYP ، Iptacopan ، Paroxysmal Nocturnal Hemoglobinuria (PNH) ، HOMO-LUMO