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

• मुख्य लेखकों: Yevhen Karpun (लेखक), Sergiy Fedotov (लेखक), Anastasiia Khilkovets (लेखक), Yuriy Karpenko (लेखक), Volodymyr Parchenko (लेखक), Yana Klochkova (लेखक), Yuliia Bila (लेखक), Iryna Lukina (लेखक), Natalia Nahorna (लेखक), Volodymyr Nahornyi (लेखक)
• स्वरूप: पुस्तक
• प्रकाशित: Pensoft Publishers, 2023-02-01T00:00:00Z.
• विषय: article
• ऑनलाइन पहुंच: 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-...