Sabaghian Hanieh, Yoosefian Mehdi
Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran.
Sci Rep. 2025 May 13;15(1):16665. doi: 10.1038/s41598-025-01666-z.
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.
本文论述了提高抗艾滋病病毒整合酶药物的疗效，特别是使用药物拉替拉韦及其21种类似物。在本研究中，采用了哈特里-福克方法和密度泛函理论方法来设计和优化新的候选药物。这些方法用于提高药物的准确性和反应活性。此外，对接用于研究药物与靶点之间的相互作用并评估结合能。分子动力学模拟用于验证结合结果。计算结果表明，所设计的类似物具有更高的反应活性。在分子对接计算中，RAL5和RAL21分别显示出最佳结合能-10.10和-10.92千卡/摩尔，表明它们具有更高的效率。通过分子动力学模拟分析抑制剂对HIV-1整合酶的作用潜力，发现RAL5对治疗病毒性疾病具有很强的抑制潜力。这些发现有助于推动该领域治疗干预方法的发展。
