Theoretical study of the binding between lac dye on silk yarn coated with chitosan

Name: Aunlika Chimprasit

LCSH: Kasetsart University -- Theses. M.S. (Chemistry) 2020

Classification :.LCCS: TP901

LCSH: Kasetsart University. -- Department of Chemistry -- Theses

LCSH: Dyes and dyeing -- Silk

LCSH: Dyes and dyeing

LCSH: Chitosan

LCSH: Silk

Abstract: Silk is a protein polymer. The main component of silk structure composed of the polypeptide chains including the repeating units of glycine (Gly) and alanine (Ala). Lac dye is a natural red colour, which was exacted from stick lac. This dye is composed mainly of two major anthraquinone based components: laccaic acids A and B. Chitosan is a polysaccharide consisting of 1-4 linked Nacetyl-D-glucosamine and D-glucosamine subunits. Previously, chitosan was used to coat silk in the lac dyeing process. Chitosan was also reported that it can enhance the uptake of lac dye on silk. Therefore, this work aims to study the interactions between lac dye and silk complexed with chitosan by using the computational methods in order to explain the binding mechanism of lac dye on the surface of silk complexed with chitosan. The molecular docking and molecular dynamics (MD) simulations were applied in the investigation. The binding between lac dye and silk complexed with 1-3 units of chitosan was examined by using molecular docking. 300 ns of MD simulations are then performed to the complex. The results reveal the H-bond interaction between lac dye and silk complexed with chitosan. The molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) analysis also reveals that the binding energy between silk and 3 units of positively charged chitosan (-28.9 kJ/mol), is higher than 2 units (-14.8 kJ/mol) and 1 unit (33.4 kJ/mol) of those chitosans. The results can be concluded that an increasing unit of glucosamine and acetyl glucosamine in the chitosan structure increases the binding interaction between silks and chitosan. In addition, the binding between silk complexed with 3 units of chitosan and laccaic acids A and B were reported. It was found that the average of binding energy between silk complexed with chitosan and lac A (-257.7 kJ/mol) is higher than lac B (-230.9 kJ/mol). The van der Waals and electrostatic interactions are key interactions between silk complexed with chitosan and lac dye.

Kasetsart University. Office of the University Library

Address: Bangkok

Email: tdckulib@ku.ac.th

Name: Patchreenart Saparpakorn

Role: Thesis Advisor

Name: Supa Hannongbua

Role: Thesis CO-Advisor

Created: 2020

Modified: 2025-07-10

Issued: 2025-07-10

วิทยานิพนธ์/Thesis

application/pdf

URL: https://www.lib.ku.ac.th/KUthesis/2563/aunlika-chi-all.pdf

CallNumber: TP901 .A96

eng

DegreeName: Master of Science

Level: Master's Degree

Descipline: Chemistry

Grantor: Kasetsart University

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