Molecular Structure, Molecular Docking and Absorption, Distribution, Metabolism, Excretion and Toxicity study of cellulose II. Issue 7 (18th February 2021)

• Record Type: Journal Article
• Authors: Celik, Sefa; Demirag, Aliye Demet; E. Ozel, Aysen; Akyuz, Sevim
• Is Part Of: Journal of the Chinese Chemical Society. Volume 68:Issue 7(2021)
• Page Start: 1250
• Page End: 1262
• Publication Date: 2021-02-18
• Subjects: ADMET -- cellulose‐II -- DFT -- molecular docking -- molecular modeling; Chemistry -- Periodicals; Electronic journals; 540.5
• DOI: 10.1002/jccs.202000515
• Languages: English
• ISSNs: 0009-4536

Abstract

Abstract: Cellulose is a renewable biopolymer which is the most abundant in nature, formed by binding of glucose units with β‐1, 4 glycosidic bonds. Cellulose is divided into two groups as bacterial cellulose (BC) and vegetable cellulose. This study reports the interaction mechanism of Cellulose II, which is a BC, with the cellulase enzymes, determined by molecular docking method based on key‐lock theory. The most stable molecular geometry of the Cellulose II molecule was determined by density functional theory using Gaussian 09 program. The scaled vibration frequencies of optimized geometry were calculated by using Molvib program. Molecular electrostatic potential and frontier molecular orbital analyses were performed. Molecular interactions between cellulose II and endoglucanase, exogluconase and β‐glucosidase II have been determined. Moreover, the drug likeness and ADMET properties of cellulose II were analyzed for the prediction of pharmacokinetic profiles. Abstract : In this study, the most stable geometry of cellulose II was determined and the interaction mechanism of Cellulose II with cellulose enzymes, by molecular docking method based on key‐lock theory, were evaluated. Further, the cellulose II molecule was screened for ADMET predictions.