Calcium-Alginate-Chitosan Nanoparticle as a Potential Solution for Pesticide Removal, a Computational Approach

Abstract

Pesticides have a significant negative impact on the environment, non-target organisms, and human health. To address these issues, sustainable pest management practices and government regulations are necessary. However, biotechnology can provide additional solutions, such as the use of polyelectrolyte complexes to encapsulate and remove pesticides from water sources. We introduce a computational methodology to evaluate the capture capabilities of Calcium-Alginate-Chitosan (CAC) nanoparticles for a broad range of pesticides. By employing ensemble-docking and molecular dynamics simulations, we investigate the intermolecular interactions and absorption/adsorption characteristics between the CAC nanoparticles and selected pesticides. Our findings reveal that charged pesticide molecules exhibit more than double capture rates compared to neutral counterparts, owing to their stronger affinity for the CAC nanoparticles. Non-covalent interactions, such as van der Waals forces, π-π stacking, and hydrogen bonds, are identified as key factors which stabilized the capture and physisorption of pesticides. Density profile analysis confirms the localization of pesticides adsorbed onto the surface or absorbed into the polymer matrix, depending on their chemical nature. The mobility and diffusion behavior of captured compounds within the nanoparticle matrix is assessed using mean square displacement and diffusion coefficients. Compounds with high capture levels exhibit limited mobility, indicative of effective absorption and adsorption. Intermolecular interaction analysis highlights the significance of hydrogen bonds and electrostatic interactions in the pesticide-polymer association. Notably, two promising candidates, an antibiotic derived from tetracycline and a rodenticide, demonstrate a strong affinity for CAC nanoparticles. This computational methodology offers a reliable and efficient screening approach for identifying effective pesticide capture agents, contributing to the development of eco-friendly strategies for pesticide removal.

The Controlled Release of Abscisic Acid (ABA) Utilizing Alginate–Chitosan Gel Blends: A Synergistic Approach for an Enhanced Small-Molecule Delivery Controller

“…Using ATR-FTIR spectroscopy, we characterized the complex. By comparing the spectra, it was evident that ABA, alginate, chitosan, and calcium could form stable complexes, effectively incorporating ABA molecules within their interstitial spaces [ 14 ]. In Figure 3 A, the FTIR spectrum illustrates the functional groups of the complex.…”

“…Controlled-release systems play a pivotal role in optimizing the efficacy and therapeutic outcomes of these compounds [ 13 ]. The intentional design of such systems not only advances our understanding of molecular interactions in complex matrices but also holds promise in applications in agriculture, pharmaceuticals, and beyond [ 14 ].…”

Biopolymeric Nanocomposites for Wastewater Remediation: An Overview on Recent Progress and Challenges

“…On the other hand, polymeric membranes have a low cost, easy manufacturing, excellent flexibility, chemical stability, and mechanical strength. Polyvinyl alcohol (PVA), polyether sulfone (PES), polyamide (PA), polyethylene (PE), polyvinylidene fluoride (PVDF), polyvinyl chloride (PVC), polypropylene (PP), polyacrylonitrile (PAN), polyimide (PI), chitosan, and alginate [ 147 ] are among the materials used to make polymeric membranes. Poly(ethylene glycol) (PEG), a non-biodegradable yet non-toxic polymer, undergoes modification with poly(vinylidene fluoride-co-hexafluoropropylene), incorporating methoxy PEG.…”

Development and Evaluation of Cross-Linked Alginate–Chitosan–Abscisic Acid Blend Gel

“…Chitosan, on the other hand, is a weak cationic polysaccharide primarily composed of (1,4)-linked 2-amino-2-deoxy-β-D-glucan units [9]. Chitosan could form ionic bonds with structures containing carboxylic acids, such as alginates [10]. Additionally, its amino groups make it a pH-sensitive material, which is useful for drug delivery applications [11,12].…”

“…This blend has been used in various applications, including the rapid adsorption of heavy metal ions in wastewater [16], the removal of Cr 6+ in water treatment [17], the encapsulation of Vitamin B2 and β-Carotene in multilayer alginate/chitosan systems [18], the release of sodium ceftriaxone [19], and pesticide removal [10].…”