Molecular Docking
Studies of 2,4-Dinitrophenylhydrazine from Thymoquinone with Liver Cancer Proteins
Mailvaganan Radhika and Shanmugam Kumaran
Res. J. Biotech.; Vol. 20(8); 128-134;
doi: https://doi.org/10.25303/208rjbt1280134; (2025)
Abstract
As one of the main causes of death, liver cancer is a serious threat to global health.
Alternative therapeutic options are being investigated as a result of the rising
incidence rates of liver cancer and the ongoing toxicity issues with traditional
chemotherapeutic medications. In this context, creating new medications from natural
sources has become a viable option. The main type of liver cancer, hepatocellular
carcinoma (HCC), is closely related to abnormal signaling pathways in the hepatic
cellular environment. The development of potent anti-cancer drugs now focuses on
addressing these signaling pathways. In order to achieve this goal, the present
work used a targeted strategy, docking a thymoquinone derivative, 2,4-dinitrophenylhydrazine,
against six key proteins implicated in the evolution of HCC via a grid box with
particular dimensions (40Å x 40Å y 40Å z and spacing). SRC, ESR1, TNF and PIK3CA,
AKT2, P21 were among the proteins that underwent molecular docking. The thymoquinone
derivative showed notable interactions with the chosen proteins in the docking simulations
which produced interesting results.
Each protein's minimal binding energies were as follows: PIK3CA (-6.3), TNF (-5.1),
ESR1 (-6.1) and SRC (-6.4) AKT2 (-5.0), P21 (-5.1). The corresponding binding distances
were also recorded. The notably result was the thymoquinone derivative's strong
binding affinity for SRC, PIK3CA and ESR1. These interactions point to the derivative's
potential for modifying important signaling pathways linked to HCC.
