Sorption of Per- and Polyfluoroalkyl Substances (PFAS) using Polyethylene (PE) microplastics as adsorbent: Grand Canonical Monte Carlo and Molecular Dynamics (GCMC-MD) studies

Enyoh, Christian Ebere; Wang, Qingyue; Wang, Weiqian; Chowdhury, Tanzin; Rabin, Mominul Haque; Islam, Rezwanul; Guo, Yue; Lin, Yu‐Hsuan; Xiao, Kai

doi:10.1080/03067319.2022.2070016

Cited by 15 publications

(12 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This observation is in agreement with Correa-Basurto, 52 who showed that the energy values of 88 N-aryl derivatives have a significant correlation to the inhibition of When it comes to particle removal from a system of particles or particle disassembly, binding energy (E binding ) is the minimum amount of energy necessary to separate a system of particles into individual component. 46 In the study, the binding energy was smallest for levulinic acid (−3.06 Ha) and highest for cochlioquinone B (−14.354 Ha) (Table 6). The correlation and cluster of the binding energies of the ligands with binding affinities/docking scores, shows that the higher the binding energy, the higher the binding affinity of the ligand with α-amylase and α-glucosidase (Figure 5b) and thus higher inhibition constant.…”

Section: Molecular Docking Analysis Of Ligands On Alpha-mentioning

confidence: 83%

“…When it comes to particle removal from a system of particles or particle disassembly, binding energy ( E binding ) is the minimum amount of energy necessary to separate a system of particles into individual component . In the study, the binding energy was smallest for levulinic acid (−3.06 Ha) and highest for cochlioquinone B (−14.354 Ha) (Table ).…”

Section: Resultsmentioning

confidence: 99%

“…The geometry minimization procedure involves arranging a group of atoms in space so that their positions on the potential energy surface (PES) are stationary and their net interatomic forces are as near to zero as is tolerable . Since this is the most stable configuration for the molecule and is most likely to occur in nature, the goal of a geometry optimization is to find the location where the energy is lowest . The most stable (geometry optimized) forms, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), of the compounds in yellow garri, yellow garri eba, ijebu (white) garri, and ijebu garri eba are seen in Figures –.…”

Section: Resultsmentioning

confidence: 99%

“…45 Since this is the most stable configuration for the molecule and is most likely to occur in nature, the goal of a geometry optimization is to find the location where the energy is lowest. 46 The most stable (geometry optimized) forms, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), of the compounds in yellow garri, yellow garri eba, ijebu (white) garri, and ijebu garri eba are seen in Figures 1−4 explored in terms of their important role in the inhibition of enzyme activity theoretically. In this study, the linear regression analysis of the ligands and their binding affinities/ docking scores on α-amylase and α-glucosidase showed strong relationships with regression coefficients of 0.82 and 0.73, respectively (Figure 5a,e).…”

Section: Molecular Docking Analysis Of Ligands On Alpha-mentioning

confidence: 99%

See 3 more Smart Citations

In Silico Screening of Active Compounds in Garri for the Inhibition of Key Enzymes Linked to Diabetes Mellitus

Enyoh

Maduka

Wang

et al. 2022

ACS Food Sci. Technol.

View full text Add to dashboard Cite

Through in silico screening, this study seeks to demonstrate a connection between ethnopharmacological claims and the bioactive components found in Garri against potential targets for diabetes. The process of molecular docking involving different bonding modes of compounds in Garri with active cavities of target receptors for proteins human pancreatic alpha-amylase (HPA) and human lysosomal acid-alpha-glucosidase (GAA) was carried out in autodock vina. Density functional theory was used for quantum chemical analysis, while ADME/T properties of the top binding compounds were predicted using the Admetsar and Swissadme database. From the results, (20E)-6-hydroxycholesta-9(11),20( 22)-diene-3,23-dione, 25-dedhydrotigogenin, cochlioquinone B, and psi-diosgenin, showed the best docking results (> −8.1 to −9.8 kcal/mol), when compared with the standard control drugs acarbose (−7.9 kcal/mol) and 1-deoxynojirimycin (< −5.1 kcal/mol). The results from the ADME/T prediction also revealed that the compounds had good pharmacokinetic properties. The study provided insights into the development of better inhibitors to treat diabetes from garri.

show abstract

Section: Molecular Docking Analysis Of Ligands On Alpha-mentioning

confidence: 83%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Molecular Docking Analysis Of Ligands On Alpha-mentioning

confidence: 99%

See 2 more Smart Citations

In Silico Screening of Active Compounds in Garri for the Inhibition of Key Enzymes Linked to Diabetes Mellitus

Enyoh

Maduka

Wang

et al. 2022

ACS Food Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…In addition, hydrogen bonding have been reported to contribute to the adsorption of PFAS to different adsorbents, including microplastics. [49][50][51] The PET MPs we used in this study possess oxygen-rich functional groups, such as carbonyl and ester, that can form hydrogen bonds with PFAS.…”

Section: Role Of Phmentioning

confidence: 99%

Adsorption of PFAS onto secondary microplastics: A mechanistic study

Salawu

Adeleye

2023

Preprint

View full text Add to dashboard Cite

Microplastics (MPs) are abundant in aquatic systems. The ecological risks of MPs may arise from their physical features, chemical properties, and/or their ability to concentrate and transport other contaminants, such as per- and polyfluoroalkyl substances (PFAS). PFAS have been extracted from MPs found in natural waters, but there is no mechanistic investigation of the effect of PFAS chemistry and water chemistry on how PFAS partition onto secondary MPs. Here, we studied the influence of pH, natural organic matter (NOM), ionic strength, and temperature on the adsorption of PFAS on MPs generated from PET water bottles. The adsorption of the PFAS to the MPs was spontaneous at 25C, based on Gibbs free energy (G -16 kJ/mol), primarily due to increased entropy. Adsorption reached equilibrium within 7-16 h. Hence, the PFAS will partition to the surface of PET MPs within a few hours to days in fresh and saline waters. Natural organic matter decreased the capacity of PET MPs for PFAS through electrosteric repulsion while higher ionic strength favored PFAS adsorption by decreasing electrostatic repulsion. Increased pH increased electrostatic repulsion, and negated PFAS adsorption. The study provides fundamental information for developing models to predict interactions between MPs and PFAS.

show abstract

Modeling the adsorption mechanism of 3-tertiary-butyl-4-hydroxyanisole (3BHA) on polyethylene and polypropylene microplastics

Monteiro,

Bezerra,

Machado

2023

Chem. Pap.

View full text Add to dashboard Cite

The Polyethylene (PE) and polypropylene (PP) microplastics (MPs), can act as carriers of the molecule 3tertiary-butyl-4-hydroxyanisole (3BHA), which propose harmful impacts to aqueous ecosystems. Meanwhile, 3BHA has already been detected in several environments and human urine and serum samples. 3BHA is an antioxidant in foods, food packaging, cosmetics and pharmaceuticals. However, it raised concerns about its possible endocrine-disrupting effect in recent years. The interaction between two MPs and 3BHA could start in farmland and be maintained during transportation to the ocean. Herein, the adsorption behavior and mechanism of 3BHA by PE and PP MPs were investigated via molecular dynamics (MD) simulation, density functional theory (DFT), non-covalent interactions (NCI), the density of states (DOS) and frontier molecular orbital (FMO). Furthermore, the stability of 3BHA adsorbed complexes was investigated by adsorption-free energies (ΔGads), showing that the 3BHA has a signi cant interaction with the MPs studied, mainly with PP MP. Intermolecular van der Waals forces were one of the primary adsorption mechanisms of 3BHA by MPs, as evidenced by NCI calculations. It was demonstrated that the adsorption of the 3BHA in MPs decreases the energy gap of the HOMO and LUMO orbitals, as well as a slight shift in the HOMO and LUMO states in the TDOS analysis. In conclusion, this study about the mechanism of adsorption of the 3BHA in PE and PP MPs can provide new evidence and enhance our understanding of the environmental behavior of 3BHA in the environment.

show abstract

Sorption of Per- and Polyfluoroalkyl Substances (PFAS) using Polyethylene (PE) microplastics as adsorbent: Grand Canonical Monte Carlo and Molecular Dynamics (GCMC-MD) studies

Cited by 15 publications

References 29 publications

In Silico Screening of Active Compounds in Garri for the Inhibition of Key Enzymes Linked to Diabetes Mellitus

In Silico Screening of Active Compounds in Garri for the Inhibition of Key Enzymes Linked to Diabetes Mellitus

Adsorption of PFAS onto secondary microplastics: A mechanistic study

Modeling the adsorption mechanism of 3-tertiary-butyl-4-hydroxyanisole (3BHA) on polyethylene and polypropylene microplastics

Contact Info

Product

Resources

About