|
Advances in Materials Research Volume 15, Number 3, August 2026 (Special Issue) pages 249-258 📚 VSI DOI: https://doi.org/10.12989/amr.2026.15.3.03 |
||
|
In-silico screening of lactose-molecularly imprinted polymer (Lactose-MIP) |
||
Rosfatihah Roslim, Azalina Mohamed Nasir, Noorhidayah Ishak, Ang Lee Sin
|
||
| Abstract | ||
| Lactose is a major sugar naturally present in milk. It is co-existing as α- and β-isomers. Unfortunately, due to lactose intolerance, which affects a significant portion of global populations, detection, quantification and separation of lactose composition is crucial. Hence highlighting the importance of accurate lactose detection and monitoring in food products to ensure consumer safety and health. Previously, molecularly imprinted polymer (MIP) has been applied for designing synthetic polymer for detecting specific target molecule with high selectivity. In this research, molecular docking was employed to create optimum selectively binding for both isomer form of Lactose-MIP. The objective is to virtually screen 38 functional monomers (FM), building block of Lactose-MIP, specifically common silane monomer, evaluating their binding energy (ΔE), binding site of Lactose-MIP and non-covalent molecular interactions. All 38 FM were docked with both α- and β-form of lactose using AutoDock 4.2. Performing the ligand-ligand docking, we found that all the FM were successfully bound non-covalently with lactose. Based on the ranking of lowest binding-energy (ΔE), 3-(2-Aminoethyl)-3-aminopropyltrimethoxysilane (AEAPTMS) was the favourable to bind with α-Lactose, while Ureidopropyltrimethoxysilane (UPTMS) is with β-Lactose. The study reveals multiple binding sites with different conformation of Lactose-FM complexes positions, indicating possibility of multiple ratio and monomer combination for developing Lactose-MIP. | ||
| Key Words | ||
| docking study; in-silico screening; lactose; molecularly imprinted polymer | ||
| Address | ||
| Rosfatihah Roslim, Azalina Mohamed Nasir, Noorhidayah Ishak: Faculty of Chemical Engineering & Technology, Kompleks Pusat Pengajian Jejawi 3, Universiti Malaysia Perlis (UniMAP) 02600 Arau, Perlis, Malaysia Ang Lee Sin: Department of Physics, Faculty of Applied Sciences, Universiti Teknologi MARA (Perlis), 02600 Arau, Perlis | ||
