Molecular Structure, Vibrational Spectra, Molecular Docking, and ADMET Study of Cellulose Triacetate II

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PECTROSCOPY OF CONDENSED MATTER

Molecular Structure, Vibrational Spectra, Molecular Docking, and ADMET Study of Cellulose Triacetate II Sefa Celika,*, A. Demet Demiragb, Aysen E. Ozela, and Sevim Akyuzc a Istanbul

University, Faculty of Science, Department of Physics, Vezneciler, Istanbul, 34134 Turkey of Graduate Studies in Sciences, Istanbul University, Istanbul, 34452 Turkey c Istanbul Kultur University, Faculty of Science and Letters, Department of Physics, Bakirkoy-Istanbul, 34156 Turkey *e-mail: [email protected] b Institute

Received May 15, 2019; revised March 19, 2020; accepted March 28, 2020

Abstract—People have started to look for alternative sources because of the health problems created by petrochemical products used in all areas of human life and environmental problems that remain intact in nature for years. In this study, molecular structure analysis of cellulose triacetate II (CTA II) molecule, obtained from cellulose II and acetate, was carried out. There is an important relationship between the structure and activity of molecules, so it is very important to determine the geometric structure of a molecule. Therefore, using density functional theory (DFT) the most stable molecular geometries of the cellulose triacetate II monomer (C12H18O9) as well as dimer (C24H36O18), which included intermolecular H-bonding, were calculated. The analogous calculations were carried out for the (CTA-II)2 nano-cluster (C24H34O17), which represents the local structure of CTA-II crystal, and created by binding the two most stable CTA II molecules by covalent bond. Scaled wavenumbers and potential energy distribution of the vibrational modes of CTA monomer and (CTA-II)2 nano-cluster were computed. In order to evaluate the interaction of CTA II with the Aspergillus niger cellulase enzyme,which is an important that is active in cellulose digestion and CTA II, molecular docking studies were carried out. H-binding interactions between CTA II (in monomeric, dimeric, and cluster forms) and the active site of the Aspergillus niger cellulase enzyme were shown. Moreover, in silico ADMET prediction study was calculated for CTA-II monomer to predict its druglikeness properties. Keywords: cellulose triacetate II, Density Function Theory, IR-ATR, cluster form DOI: 10.1134/S0030400X20080329

INTRODUCTION Polymers have an important place in today’s chemical industry, and most of the fields of chemical industry occupation have become oriented towards providing polymer or side inputs for polymer production. In general, polymers are used in daily life by making plastic, rubber, fiber, resin, adhesive and final products. The purpose of usage of a polymer depends on its chemical, physical and mechanical properties. Natural cellulose is insoluble in conventional solvents due to its high molecular weight and dense hydrogen bonds. The solubility of cellulose is achieved by using suitable solvents or by converting it into derivatives such as cellulose triacetate. The prepared soluble cellulose derivative is then used in the fiber product