Volume 16, Issue 61 (3-2026)
NCMBJ 2026, 16(61): 33-42 |
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Sabaghian H, Yoosefian M. Pharmacokinetic Properties and Inhibitory Effects of Nevirapine, Raltegravir, and Indinavir, and the Design of New Analogs for HIV Inhibition Using Quantum Mechanics and Molecular Docking Methods. NCMBJ 2026; 16 (61) :33-42
URL: http://ncmbjpiau.ir/article-1-1797-en.html
URL: http://ncmbjpiau.ir/article-1-1797-en.html
Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran.
Abstract: (59 Views)
Aim and Background: The aim of this study is to investigate and compare the pharmacokinetic properties and inhibitory effects of the antiretroviral drugs nevirapine, raltegravir, and indinavir on key HIV enzymes using computational approaches based on quantum mechanics and molecular docking. In addition, the design and evaluation of novel analogs were pursued with the goal of obtaining compounds with greater energetic stability, stronger interactions with viral enzymes, and higher efficacy compared to reference drugs.
Materials and Methods: In this study, the inhibitory effects of antiretroviral drugs—namely nevirapine, raltegravir, and indinavir—on HIV enzymes were examined using quantum mechanical calculations. Furthermore, new analogs (NVP-I, RAL-I, and IND-I) were designed, and molecular docking calculations were performed to evaluate the stability and performance of these compounds.
Results: Quantum mechanical calculations demonstrated that the drugs NVP-I, RAL-I, and IND-I exhibited improved energies of −36002.81 eV, −62594.01 eV, and −72294.55 eV, respectively, indicating higher stability compared to the parent drugs. Additionally, docking simulations recorded binding energies of −9.74, −8.46, and −13.3 kcal/mol for the analogs, respectively. The analogs NVP-I, RAL-I, and IND-I showed superior performance compared to the reference drugs, characterized by enhanced energetic stability, stronger molecular interactions, reduced binding energies, and improved electronic properties. These findings were consistent with previous studies.
Conclusion: The designed analogs, with lower binding energies, reduced toxicity, and improved pharmacokinetic properties, represent promising candidates for further experimental and clinical investigations aimed at developing more effective anti-HIV drugs.
Materials and Methods: In this study, the inhibitory effects of antiretroviral drugs—namely nevirapine, raltegravir, and indinavir—on HIV enzymes were examined using quantum mechanical calculations. Furthermore, new analogs (NVP-I, RAL-I, and IND-I) were designed, and molecular docking calculations were performed to evaluate the stability and performance of these compounds.
Results: Quantum mechanical calculations demonstrated that the drugs NVP-I, RAL-I, and IND-I exhibited improved energies of −36002.81 eV, −62594.01 eV, and −72294.55 eV, respectively, indicating higher stability compared to the parent drugs. Additionally, docking simulations recorded binding energies of −9.74, −8.46, and −13.3 kcal/mol for the analogs, respectively. The analogs NVP-I, RAL-I, and IND-I showed superior performance compared to the reference drugs, characterized by enhanced energetic stability, stronger molecular interactions, reduced binding energies, and improved electronic properties. These findings were consistent with previous studies.
Conclusion: The designed analogs, with lower binding energies, reduced toxicity, and improved pharmacokinetic properties, represent promising candidates for further experimental and clinical investigations aimed at developing more effective anti-HIV drugs.
Keywords: Quantum mechanics, human immunodeficiency virus, viral enzymes, pharmacokinetics, molecular docking.
Type of Study: Research Article |
Subject:
Microbiology
Received: 2026/03/3 | Accepted: 2026/03/1 | Published: 2026/03/1
Received: 2026/03/3 | Accepted: 2026/03/1 | Published: 2026/03/1
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