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Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies

Effective removal and optimization models of metolachlor (MET) adsorption was carried out using MIL-53(Al) metal�organic framework (MOF), response surface methodology (RSM), artificial neural network (ANN) and molecular docking simulation. The MOF was hydrothermally synthesized and characterized u...

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Main Authors: Ahmad Isiyaka, H., Jumbri, K., Soraya Sambudi, N., Uba Zango, Z., Ain Fathihah Binti Abdullah, N., Saad, B.
Format: Article
Published: Elsevier B.V. 2022
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125660555&doi=10.1016%2fj.enmm.2022.100663&partnerID=40&md5=bf942343eb945d1de9808208385ed60f
http://eprints.utp.edu.my/28804/
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spelling my.utp.eprints.288042022-03-17T02:44:49Z Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies Ahmad Isiyaka, H. Jumbri, K. Soraya Sambudi, N. Uba Zango, Z. Ain Fathihah Binti Abdullah, N. Saad, B. Effective removal and optimization models of metolachlor (MET) adsorption was carried out using MIL-53(Al) metal�organic framework (MOF), response surface methodology (RSM), artificial neural network (ANN) and molecular docking simulation. The MOF was hydrothermally synthesized and characterized using the Field Emission Scanning Electron Microscopy (FESEM), Powdered X-ray diffraction (XRD), Fourier Transformed Infrared (FTIR) and Brunauer, Emmett and Teller (BET). High adsorption capacity of MET was recorded (241.617 mg/g) with fast equilibration time of � 25 min at 0.999 coefficient of determination (R2) which was due to the high surface area of the MOF (1104 m2/g). The kinetics followed the pseudo-second order model describing a chemisorption adsorption process. The isotherm showed a multilayer adsorption process of the Freundlich model with R2 of 0.990. The thermodynamic parameters followed an endothermic and spontaneous adsorption. The optimization by the RSM was significant with minimum number of experimental runs, lesser error and showed a simultaneous interaction of the adsorption parameters in predicting MET adsorption capacity. The ANN learning algorithm performed significantly in predicting and validating the experimental conditions designed by the RSM model. Both the RSM and ANN model provide remarkable values that are very similar with the experimental results. The binding mode and binding affinity of MIL-53(Al) and MET were determined by the docking simulation. Prospect for the reusability potential of the MOF was explored and the findings were significant. Hence, the results showed the potential of the MOF for the effective remediation of MET in aqueous medium. © 2022 Elsevier B.V. Elsevier B.V. 2022 Article NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125660555&doi=10.1016%2fj.enmm.2022.100663&partnerID=40&md5=bf942343eb945d1de9808208385ed60f Ahmad Isiyaka, H. and Jumbri, K. and Soraya Sambudi, N. and Uba Zango, Z. and Ain Fathihah Binti Abdullah, N. and Saad, B. (2022) Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies. Environmental Nanotechnology, Monitoring and Management, 18 . http://eprints.utp.edu.my/28804/
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Institutional Repository
url_provider http://eprints.utp.edu.my/
description Effective removal and optimization models of metolachlor (MET) adsorption was carried out using MIL-53(Al) metal�organic framework (MOF), response surface methodology (RSM), artificial neural network (ANN) and molecular docking simulation. The MOF was hydrothermally synthesized and characterized using the Field Emission Scanning Electron Microscopy (FESEM), Powdered X-ray diffraction (XRD), Fourier Transformed Infrared (FTIR) and Brunauer, Emmett and Teller (BET). High adsorption capacity of MET was recorded (241.617 mg/g) with fast equilibration time of � 25 min at 0.999 coefficient of determination (R2) which was due to the high surface area of the MOF (1104 m2/g). The kinetics followed the pseudo-second order model describing a chemisorption adsorption process. The isotherm showed a multilayer adsorption process of the Freundlich model with R2 of 0.990. The thermodynamic parameters followed an endothermic and spontaneous adsorption. The optimization by the RSM was significant with minimum number of experimental runs, lesser error and showed a simultaneous interaction of the adsorption parameters in predicting MET adsorption capacity. The ANN learning algorithm performed significantly in predicting and validating the experimental conditions designed by the RSM model. Both the RSM and ANN model provide remarkable values that are very similar with the experimental results. The binding mode and binding affinity of MIL-53(Al) and MET were determined by the docking simulation. Prospect for the reusability potential of the MOF was explored and the findings were significant. Hence, the results showed the potential of the MOF for the effective remediation of MET in aqueous medium. © 2022 Elsevier B.V.
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author Ahmad Isiyaka, H.
Jumbri, K.
Soraya Sambudi, N.
Uba Zango, Z.
Ain Fathihah Binti Abdullah, N.
Saad, B.
spellingShingle Ahmad Isiyaka, H.
Jumbri, K.
Soraya Sambudi, N.
Uba Zango, Z.
Ain Fathihah Binti Abdullah, N.
Saad, B.
Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies
author_facet Ahmad Isiyaka, H.
Jumbri, K.
Soraya Sambudi, N.
Uba Zango, Z.
Ain Fathihah Binti Abdullah, N.
Saad, B.
author_sort Ahmad Isiyaka, H.
title Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies
title_short Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies
title_full Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies
title_fullStr Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies
title_full_unstemmed Effective adsorption of metolachlor herbicide by MIL-53(Al) metal-organic framework: Optimization, validation and molecular docking simulation studies
title_sort effective adsorption of metolachlor herbicide by mil-53(al) metal-organic framework: optimization, validation and molecular docking simulation studies
publisher Elsevier B.V.
publishDate 2022
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125660555&doi=10.1016%2fj.enmm.2022.100663&partnerID=40&md5=bf942343eb945d1de9808208385ed60f
http://eprints.utp.edu.my/28804/
_version_ 1738656887269752832
score 13.211869

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