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Molecular Structure, Molecular Docking and Absorption, Distribution, Metabolism, Excretion and Toxicity study of cellulose II
Author(s) -
Celik Sefa,
Demirag Aliye Demet,
E. Ozel Aysen,
Akyuz Sevim
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000515
Subject(s) - chemistry , cellulose , cellulase , glycosidic bond , molecule , molecular model , computational chemistry , biopolymer , molecular dynamics , stereochemistry , organic chemistry , enzyme , polymer
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.