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

Autor: Yevhen Karpun, Sergiy Fedotov, Anastasiia Khilkovets, Yuriy Karpenko, Volodymyr Parchenko, Yana Klochkova, Yuliia Bila, Iryna Lukina, Natalia Nahorna, Volodymyr Nahornyi

Publikováno v: Pharmacia, Vol 70, Iss 1, Pp 139-153 (2023)

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 hundr

Externí odkaz: https://doaj.org/article/e2445bdadb1f4c2dab84c53931c4afc9

Two new compounds from the roots of Scrophularia ningpoensis and their anti-inflammatory activities.

Autor: Huo YF; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China., Wang HL; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China., Wei EH; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China., Jia PS; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China., Liu HQ; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China., Fan XL; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China., Yana KL; Department of Pediatrics, The First Affiliated Hospital of Zhengzhou University , Zhengzhou 450052 , China.

Publikováno v: Journal of Asian natural products research [J Asian Nat Prod Res] 2019 Nov; Vol. 21 (11), pp. 1083-1089. Date of Electronic Publication: 2019 Jan 06.