Computational Analysis of Pentostatin Drug Using Quantum Mechanics

This research delves into the efficacy of Pentostatin as a potential chemotherapy agent using DensityFunctional Theory at the B۳LYP/۶-۳۱۱+G** level. The study encompasses molecular optimization, analysis ofelectronic energy, examination of vibrational frequencies, assessment of structural parameters, and providesvaluable insights into the behavior of Pentostatin. Furthermore, it explores the interactions of Pentostatin withvarious substances, particularly nanoparticles within drug delivery systems

کلیدواژه ها:

Hairy Cell Leukemia (HCL) ، Pentostatin ، Density Functional Theory ، B۳LYP/۶-۳۱۱+G** ، HOMO-LUMO