Abstract
This article addresses the improvement of the efficacy of anti-integrase enzyme drugs for the AIDS virus, especially using the drug Raltegravir and its 21 analogs. In this research, Hartree-Fock and Density Functional Theory methods have been employed for the design and optimization of new drug candidates. These methods are used to enhance the accuracy and reactivity of the drugs. Additionally, docking is used to investigate the interactions between the drug and the target and evaluate binding energies. Molecular dynamics simulation is utilized to validate binding results. Computational results indicate that the designed analogs exhibit higher reactivity. In molecular docking calculations, RAL5 and RAL21 show the best binding energies of -10.10 and - 10.92 kcal/mol, respectively, indicating their superior efficiency. The analysis of inhibitor potentials against the HIV-1 integrase enzyme through molecular dynamics simulation reveals that RAL5 has strong inhibitory potential for treating viral diseases. These findings contribute to the promotion of therapeutic intervention methods in this field.