Comparative molecular docking studies of phytochemicals as Jak2 inhibitors using Autodock and ArgusLab

Cancer is one of the major threats that we face today due to the lack of a proper medicine and its harmful side effects. JAK- STAT pathway has been reported to involve in oncogenesis. Molecules with known JAK2 inhibitory activity were subjected to docking to JAK2 protein using Autodock and Argus lab softwares. The difference in binding energy obtained from both the softwares is due to the difference in parameters used in binding energy calculation. The results show that Autodock outperforms largely ArgusLab in the binding energy correlation with the biological activity. Phytochemicals having anticancer property retrieved from Dr Dukes phytochemical and ethnobotanical database were then docked using Autodock. The phytochemical ajmalimine was identified to have high affinity to the target protein which can be modified to get potent novel JAK2 inhibitors. (C) 2020 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Energy and Environment.