Malays. J. Anal. Sci. Volume 30 Number 4 (2026): 1779

 

Research Article

 

Modelling metal-organic framework pesticides delivery system using computer simulations

 

Mohd Hairudin Haryadi1, Nur Hana Faujan1,3 and Muhammad Alif Mohammad Latif1,2,3*

 

1Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

2Nanomaterials Synthesis and Characterization Laboratory, Institute of Nanoscience and Nanotechnology, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

3Centre for Foundation Studies in Science of Universiti Putra Malaysia, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

 

*Corresponding author: aliflatif@upm.edu.my

 

Received: 12 November 2025; Revised: 26 May 2026; Accepted: 24 June 2026; Published: 30 August 2026

 

Abstract

The pesticide delivery system is a promising technique that can improve efficiency, reduce environmental impact, and enable controlled release of pesticides. Cyclodextrin Metal-Organic Framework (CD-MOF-1) is a suitable candidate for enhancing pesticide encapsulation and release due to its biocompatibility and porous structure. This study employed computer simulations to analyse the encapsulation and adsorption behaviour of four pesticides: Avermectin (AVM), Dazomet (DAZ), Mancozeb (MAN), and Hexaconazole (HEX). A combination of Density Functional Theory (DFT), Molecular Dynamics (MD), and Grand Canonical Monte Carlo (GCMC) simulations was used to assess their electronic properties, structural stability, diffusion, and adsorption behaviour. Simulation results showed that MAN exhibited the most favourable dynamic delivery system properties, with the smallest HOMO-LUMO gap of 4.37 eV, the highest adsorption capacity, and the highest diffusion coefficient of 3.88 × 10-8 cm2/s. In contrast, DAZ showed the lowest root-mean-square deviation (RMSD) of 0.07 nm, indicating excellent structural stability. HEX showed intermediate delivery behaviour with a diffusion coefficient of 1.92 × 10-8 cm2/s. AVM showed the highest binding energy of 422.4 kJ/mol and the lowest diffusion coefficient of 2.99 × 10-10 cm2/s, making it more suitable for prolonged storage. These findings demonstrate the versatility of CD-MOF-1 as a pesticide delivery system and highlight its potential for sustainable agricultural applications.

 

Keywords: Adsorption, cyclodextrin-MOF, encapsulation, pesticide delivery, computer simulation

 

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