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

• Main Authors: Yevhen Karpun (Author), Sergiy Fedotov (Author), Anastasiia Khilkovets (Author), Yuriy Karpenko (Author), Volodymyr Parchenko (Author), Yana Klochkova (Author), Yuliia Bila (Author), Iryna Lukina (Author), Natalia Nahorna (Author), Volodymyr Nahornyi (Author)
• Format: Book
• Published: Pensoft Publishers, 2023-02-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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-...