![]() ![]() 13–15 Additionally, there are other classes of antiretroviral drugs, such as protease, fusion, and entry inhibitors, each with its distinctive mode of action. ![]() On the other hand, non-nucleoside analog reverse transcriptase inhibitors, including etravirine, delavirdine, efavirenz, and nevirapine, obstruct the binding capacity of the reverse transcriptase enzyme. Nucleoside analog reverse transcriptase inhibitors, such as zidovudine, lamivudine, stavudine, abacavir, emtricitabine, zalcitabine, dideoxycytidine, dideoxynosine, tenofovir disoproxil fumarate, and didanosine, function by integrating into the viral DNA, 12 leading to chain termination. These antiretroviral drugs can be categorized based on the stage of the HIV life cycle that they target. 11 They operate by impeding the replication and conversion of the viral RNA within the body, thereby retarding the progression of the virus. 9,10 Antiretroviral drugs represent a distinct class of medications specifically designed to combat infections caused by HIV. HIV, classified as a retrovirus, employs a unique mechanism in which it converts its viral RNA genome into DNA using an enzyme known as reverse transcriptase. 8 When used judiciously, these medications can significantly extend the lifespans of those infected with the virus. Due to the lack of a definitive cure for HIV/AIDS, substantial progress has been achieved in the development and deployment of antiretroviral drugs. ![]() HIV is an intricate medical condition that relentlessly undermines the immune system, 4–7 diminishing its capacity to shield the body against infections and diseases. 1–3 Since its initial discovery in May 1983, this viral scourge has inflicted weighty consequences on millions of individuals worldwide, causing severe repercussions in the realms of public health, societal structures, and the lives of individuals. 1 Introduction Human immunodeficiency virus/acquired immunodeficiency syndrome (HIV/AIDS) stands as one of the most formidable global health challenges confronting humanity today. Furthermore, analyzing the bond dissociation energies showed that all systems exhibited negative enthalpy values, indicating that these systems were exothermic at both surface and interaction levels, thus suggesting that these processes emitted heat, contributing to the surrounding thermal energy. This intriguing similarity in their total energy levels suggested that their stability was governed by factors beyond reactivity, possibly due to intricate orbital interactions. Additionally, investigating the energy decomposition analysis (EDA) revealed that 3N 4 and 3N 4 exhibited the same total energy of −787.7 kJ mol −1. The investigation into the drug release mechanism from the adsorbents involved a comprehensive examination of the dipole moment and the influence of pH, shedding light on the controlled release of ZVD. Results from the corrected adsorption energy (BSSE) revealed that 3N 4 and 3N 4 demonstrated more negative adsorption energies of −2.67 and −2.701 eV, respectively, pointing to a more favorable interaction between ZVD and these systems, thus potentially enhancing the drug delivery efficiency. 3N 4 exhibits the smallest post-interaction band gap of 3.783 eV, while 3N 4 presents the highest energy band gap of 5.438 eV. The HOMO–LUMO results of the interactions show a general reduction in energy gap values across all complexes in the following order: 3N 4 < 3N 4 < 3N 4 < 3N 4. This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of theory to comprehensively explore the electronic behavior of Fe-group transition metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon 3N 4) nanosystems in the smart delivery of zidovudine (ZVD), an antiretroviral drug. ![]()
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