Integrated study of antiretroviral drug adsorption onto calcined layered double hydroxide clay : experimental and computational analysis

dc.contributor.authorTabana, Lehlogonolo Shane
dc.contributor.authorAdekoya, Gbolahan Joseph
dc.contributor.authorTichapondwa, Shepherd Masimba
dc.date.accessioned2024-08-27T09:27:10Z
dc.date.available2024-08-27T09:27:10Z
dc.date.issued2024-05
dc.description.abstractThis study focused on the efficacy of a calcined layered double hydroxide (CLDH) clay in adsorbing two antiretroviral drugs (ARVDs), namely efavirenz (EFV) and nevirapine (NVP), from wastewater. The clay was synthesized using the co-precipitation method, followed by subsequent calcination in a muffle furnace at 500 °C for 4 h. The neat and calcined clay samples were subjected to various characterization techniques to elucidate their physical and chemical properties. Response surface modelling (RSM) was used to evaluate the interactions between the solution’s initial pH, adsorbent loading, reaction temperature, and initial pollutant concentration. Additionally, the adsorption kinetics, thermodynamics, and reusability of the adsorbent were evaluated. The results demonstrated that NVP exhibited a faster adsorption rate than EFV, with both reaching equilibrium within 20–24 h. The pseudo-second order (PSO) model provided a good fit for the kinetics data. Thermodynamics analysis revealed that the adsorption process was spontaneous and exothermic, predominantly governed by physisorption interactions. The adsorption isotherms followed the Freundlich model, and the maximum adsorption capacities for EFV and NVP were established to be 2.73 mg/g and 2.93 mg/g, respectively. Evaluation of the adsorption mechanism through computational analysis demonstrated that both NVP and EFV formed stable complexes with CLDH, with NVP exhibiting a higher affinity. The associated adsorption energies were established to be −731.78 kcal/mol for NVP and −512.6 kcal/mol for EFV. Visualized non-covalent interaction (NCI) graphs indicated that hydrogen bonding played a significant role in ARVDs-CLDH interactions, further emphasizing physisorption as the dominant adsorption mechanism.en_US
dc.description.departmentChemical Engineeringen_US
dc.description.librarianhj2024en_US
dc.description.sdgSDG-03:Good heatlh and well-beingen_US
dc.description.sdgSDG-06:Clean water and sanitationen_US
dc.description.sdgSDG-12:Responsible consumption and productionen_US
dc.description.sponsorshipThe National Research Foundation (NRF) of South Africa. Open access funding provided by University of Pretoria.en_US
dc.description.urihttps://www.springer.com/journal/11356en_US
dc.identifier.citationTabana, .S., Adekoya, G.J. & Tichapondwa, S.M. Integrated study of antiretroviral drug adsorption onto calcined layered double hydroxide clay: experimental and computational analysis. Environmental Science and Pollution Research 31, 32282–32300 (2024). https://doi.org/10.1007/s11356-024-33406-7.en_US
dc.identifier.issn0944-1344 (print)
dc.identifier.issn1614-7499 (online)
dc.identifier.other10.1007/s11356-024-33406-7
dc.identifier.urihttp://hdl.handle.net/2263/97893
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.rights© The Author(s) 2024. Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License.en_US
dc.subjectCalcined layered double hydroxide (CLDH)en_US
dc.subjectAntiretroviral drugsen_US
dc.subjectEfavirenz (EFV)en_US
dc.subjectNevirapine (NVP)en_US
dc.subjectWastewateren_US
dc.subjectHuman immunodeficiency virus (HIV)en_US
dc.subjectHydrotalciteen_US
dc.subjectCo-precipitationen_US
dc.subjectEmerging pollutantsen_US
dc.subjectMemory effecten_US
dc.subjectMolecular modellingen_US
dc.subjectSDG-03: Good health and well-beingen_US
dc.subjectSDG-06: Clean water and sanitationen_US
dc.subjectSDG-12: Responsible consumption and productionen_US
dc.titleIntegrated study of antiretroviral drug adsorption onto calcined layered double hydroxide clay : experimental and computational analysisen_US
dc.typeArticleen_US

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