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

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-...

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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.
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