title: Biochemical changes induced by grape seed extract and low level laser therapy administration during intraoral wound healing in rat liver: an experimental and in silico study.
abstract: In the present study, the changes that occur in rat liver tissue as a result of the use of grape seed extract (GSE) and low level laser therapy (LLLT) in intraoral wound (IW) healing are analyzed using biochemical parameters. Diode laser application groups received 8 J/cm2dose LLLT once a day for 4 days (810 nm wavelength, continuous mode, 0.25 W, 9 s). As a result of the biological parameter analysis, it was determined that the oxidative damage caused by the IWs and recovery period on 7th and 14th days could be substantially removed with GSE applications that have antioxidant capacity especially in rat liver tissue. In addition, the active compound of grape seed, catechin is studied in the active site of glycogen synthase kinase 3 (GSK3) target using molecular modeling approaches. Post-processing molecular dynamics (MD) results for catechin is compared with a standard GSK3 inhibitor. MD simulations assisted for better understanding of inhibition mechanism and the crucial amino acids contributing in the ligand binding. These results along with a through free energy analysis of ligands using sophisticated simulations methods are quite striking and it suggests a greater future role for simulation in deciphering complex patterns of molecular mechanism in combination with methods for understanding drug-receptor interactions.
authors.affiliation: a Faculty of Medicine, Department of Medical Biochemistry , Omer Halisdemir University , Nigde , Turkey.
authors.forename: Mehmet Erman
authors.initials: ME
authors.lastname: Erdemli
authors.affiliation: b Computational Biology and Molecular Simulations Laboratory, Department of Biophysics , School of Medicine, Bahcesehir University , Istanbul , Turkey.
authors.forename: Ramin
authors.initials: R
authors.lastname: Ekhteiari Salmas
authors.affiliation: b Computational Biology and Molecular Simulations Laboratory, Department of Biophysics , School of Medicine, Bahcesehir University , Istanbul , Turkey.
authors.forename: Serdar
authors.initials: S
authors.lastname: Durdagi
authors.affiliation: c Faculty of Arts and Science, Department of Biology , Akdeniz University , Antalya , Turkey.
authors.forename: Hasan
authors.initials: H
authors.lastname: Akgul
authors.affiliation: d Faculty of Dentistry, Department of Oral and Maxillofacial Surgery , Gaziantep University , Gaziantep , Turkey.
authors.forename: Mehmet
authors.initials: M
authors.lastname: Demirkol
authors.affiliation: e Faculty of Medicine, Department of Medical Biochemistry , Inonu University , Malatya , Turkey.
authors.forename: Zeynep
authors.initials: Z
authors.lastname: Aksungur
authors.affiliation: f Faculty of Arts and Science, Department of Biotechnology , Omer Halisdemir University , Nigde , Turkey.
authors.forename: Zeliha
authors.initials: Z
authors.lastname: Selamoglu
mesh_terms: D000284:Administration, Oral; D000818:Animals; D000975:Antioxidants / Q000008:administration & dosage* / Q000737:chemistry; D038362:Glycogen Synthase Kinase 3 / Q000037:antagonists & inhibitors / Q000737:chemistry; D056604:Grape Seed Extract / Q000008:administration & dosage* / Q000737:chemistry; D006801:Humans; D053685:Laser Therapy; D008099:Liver / Q000187:drug effects; D028022:Low-Level Light Therapy; D018384:Oxidative Stress / Q000187:drug effects / Q000528:radiation effects; D051381:Rats; D014945:Wound Healing / Q000187:drug effects* / Q000528:radiation effects
chemical_list: D000975:Antioxidants; D056604:Grape Seed Extract; D038362:Glycogen Synthase Kinase 3
keywords: Low level laser therapy; MM-PBSA; grape seed extract; induced fit docking; intraoral wound healing; liver, rat, molecular modeling; molecular docking; molecular dynamics (MD) simulations; oxidative stress