“…Alternatively, anionic microgels repel anionic pollutants and attract cationic pollutants. For example, Pany et al 32 used acrylic acid as a comonomer together with NIPr monomer to synthesize a microgel system. This microgel system was converted into pH-responsive systems due to the introduction of comonomer (AAc).…”
Adsorptive property of microgels is reported briefly in this review. Morphology and synthetic methods of adsorbent (microgels) are described. Various adsorption isotherms and kinetic models of adsorption are also discussed.
“…Alternatively, anionic microgels repel anionic pollutants and attract cationic pollutants. For example, Pany et al 32 used acrylic acid as a comonomer together with NIPr monomer to synthesize a microgel system. This microgel system was converted into pH-responsive systems due to the introduction of comonomer (AAc).…”
Adsorptive property of microgels is reported briefly in this review. Morphology and synthetic methods of adsorbent (microgels) are described. Various adsorption isotherms and kinetic models of adsorption are also discussed.
“…Other than the biomolecules, they do not support other molecules such as synthetic-organic, synthetic organic–inorganic hybrid, and inorganic molecules as receptors. In our recent work (ability of anionic polymerized hydrogel materials (PGM) (poly( N -isopropylacrylamide- co -acrylic acid) anionic microgels)) to separate cationic organic dye molecules, methylene blue (MB) from water has been studied [ 103 ]. The adsorption mechanism of methylene blue dye by organic polymer moieties on the PGM matrix has been understood through molecular docking simulation method using AutoDock 4.2 with simulated annealing algorithm [ 100 , 104 ].…”
Section: Docking In Organic Inorganic and Hybrid Systemsmentioning
confidence: 99%
“… Fig. 8 Molecular docking results with least binding energy between methylene blue (MB) cation (recognized as receptor) and organic polymer moieties (identified as ligands), namely carboxylate ion (COO − ) (deprotonated), carboxylic acid (COOH) (protonated), and N -isopropylacrylamide (NIPAM) using AutoDock 4.2 tool with simulated annealing algorithm [ 100 , 103 , 104 ]. The polymer moieties and MB cationic dye are represented in ball-and-stick models and the inter-atomic distances (within 3.5 Å) between them are displayed in yellow dotted lines.…”
Section: Docking In Organic Inorganic and Hybrid Systemsmentioning
confidence: 99%
“…The polymer moieties and MB cationic dye are represented in ball-and-stick models and the inter-atomic distances (within 3.5 Å) between them are displayed in yellow dotted lines. MB, COO − , COOH, and NIPAM are colored blue, gray, dark gray, and black, respectively [ 103 ]. (Color figure online) Fig.…”
Section: Docking In Organic Inorganic and Hybrid Systemsmentioning
confidence: 99%
“…(Color figure online) Fig. 9 Column charts showing the total binding energy (BE), the contribution from different types of potential namely, electrostatics (EI), van der Waals-hydrophobic-desolvation (Vhd), tortional (T), and unbound (U) found in the docking result for the (COO − , MB), (COOH, MB), (NIPAM, MB) bound complexes [ 103 ]. (Color figure online) …”
Section: Docking In Organic Inorganic and Hybrid Systemsmentioning
Molecular docking simulation is a very popular and well-established computational approach and has been extensively used to understand molecular interactions between a natural organic molecule (ideally taken as a receptor) such as an enzyme, protein, DNA, RNA and a natural or synthetic organic/inorganic molecule (considered as a ligand). But the implementation of docking ideas to synthetic organic, inorganic, or hybrid systems is very limited with respect to their use as a receptor despite their huge popularity in different experimental systems. In this context, molecular docking can be an efficient computational tool for understanding the role of intermolecular interactions in hybrid systems that can help in designing materials on mesoscale for different applications. The current review focuses on the implementation of the docking method in organic, inorganic, and hybrid systems along with examples from different case studies. We describe different resources, including databases and tools required in the docking study and applications. The concept of docking techniques, types of docking models, and the role of different intermolecular interactions involved in the docking process to understand the binding mechanisms are explained. Finally, the challenges and limitations of dockings are also discussed in this review.
Graphical abstract
The surface characteristics of nanoparticles have a huge impact on adsorption effects. In this paper, thiol‐functional mesoporous silica nanospheres (MSNs−SH) are successfully prepared through simple one‐step hydrolysis and co‐condensation of tetraethyl orthosilicate and (3‐mercaptopropyl) triethoxysilane with hexadecyltrimethylammonium bromide and sulfobetaine 12 as dual‐template. The obtained MSNs−SH have high surface area (1260 m2 g−1), accessible mesopores (2.2 nm), great pore volume (1.7 cm3 g−1), and uniform adjustable diameter (90 nm). Furthermore, the diameter and pore‐size of MSNs−SH can be controlled via adjusting the ethanol content in the synthesis system. MSNs−SH exhibit a fast adsorption kinetics, marked adsorption capacity of cationic rhodamine B (RB 534.2 mg g−1), and remarkable selective adsorption for cationic dyes. Theoretical analysis reveals the adsorption behavior of RB on MSNs−SH follows the Langmuir isotherm models and pseudo‐second‐order kinetic. Additionally, the thermodynamic results indicate that the adsorption process is a spontaneous process driven by temperature. The results demonstrate that MSNs−SH are greatly potential for effectively removing cationic dyes from wastewater, with the advantages of simple preparation, high adsorption performance and perfect selectivity.
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