Molecular Structure, Molecular Docking and Absorption, Distribution, Metabolism, Excretion and Toxicity study of cellulose II

ÇELİK S., Demirag A. D., ÖZEL A., AKYÜZ S.

Journal of the Chinese Chemical Society, cilt.68, sa.7, ss.1250-1262, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 68 Sayı: 7
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1002/jccs.202000515
  • Dergi Adı: Journal of the Chinese Chemical Society
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, CAB Abstracts, Chemical Abstracts Core, INSPEC
  • Sayfa Sayıları: ss.1250-1262
  • Anahtar Kelimeler: ADMET, cellulose-II, DFT, molecular docking, molecular modeling
  • İstanbul Kültür Üniversitesi Adresli: Evet

Özet

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.