An in silico investigation of 1,2,4-triazole derivatives as potential antioxidant agents using molecular docking, MD simulations, MM-PBSA free energy calculations and ADME predictions

In this study, we’ve performed computable studies of previously synthesized 1,2,4-triazole derivatives by virtual screening due to antioxidant activity. Six enzymes responsible for regulating oxidative stress were selected as key targets. One hundred and twelve compounds were subjected to semi-flexi...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Farmacija 2023-02, Vol.70 (1), p.139-153
Hauptverfasser:	Karpun, Yevhen, Fedotov, Sergiy, Khilkovets, Anastasiia, Karpenko, Yuriy, Parchenko, Volodymyr, Klochkova, Yana, Bila, Yuliia, Lukina, Iryna, Nahorna, Natalia, Nahornyi, Volodymyr
Format:	Artikel
Sprache:	eng
Schlagworte:	4-Triazole Molecular docking vM Amino acids Analysis Antioxidants Enzymes Force and energy Investigations Molecular dynamics Simulation methods Triazoles
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!