Molecular docking and pharmacophore modelling of Schiff base derived thiazolidinones as peroxiredoxin and tyrosinase inhibitors for oxidative stress
Year: 2024
Type: article
Abstract: An imbalance in the redox state causes cellular oxidative stress.The two enzymes involved in these conditions are peroxiredoxin and tyrosinase.This study evaluates the inhibitory potential of twenty-two Schiff base-derived thiazolidinones using in silico tools against these targets.The techniques employed were molecular docking, MMGBSA, pharmacophore modelling, physicochemical, and PASS.Compound 2b had the highest docking score against human peroxiredoxin (-5.675 kcal/mol) and tyrosinase (-7.252 kcal/mol).The PASS tool indicated that all of the compounds would have antioxidant potential.With the highest survival value, the pharmacophore hypothesis shows the optimal alignment of the active ligands.These compounds show promising binding affinity against multitarget for oxidative stress inhibitors.Future research efforts might focus on synthesising and refining compound 2b through additional pharmacological research to verify its effectiveness.
Authors: T. J. Sindhu, Jainey P. James, C. Zakiya Fathima, Merly Susan Babu, Akito Sheqi
Institution: Nitte University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4406439848