IN-SILICO ANALYSIS OF THYMOQUINONE AS AN ANTI-CANCER AGENT AGAINST CHEMORESISTANCE-ASSOCIATED PROTEINS IN OVARIAN CANCER

Abstract

Thymoquinone (TQ), a polyphenol obtained from Nigella sativa plays a fundamental role in controlling homeostasis. It
possesses anti-cancer, anti-oxidant, anti-inflammatory, and analgesic properties. Its anti-cancer properties extend to
lymphoma, leukaemia, medulloblastoma, prostate, pancreatic, breast, and ovarian cancer (OvCa). OvCa is one of the
most lethal malignancies worldwide having distinct symptoms and a poor prognosis. Resistance to Cisplatin (CDDP) and
subsequent reoccurrence of tumors lead to treatment failure. To tackle this, combination therapies along with
polyphenols are being studied and have been proven to enhance CDDP response. Certain proteins such as Bcl-2, Bax,
STAT3, p53, and caspase-3/9 are involved in cancer progression and signaling of chemoresistance. In this study,
Thymoquinone (TQ) interactions with these proteins have been observed through molecular docking. The 3D structure
prediction was carried out using Phyre2 and SWISS-MODEL. The molecular docking of protein targets and TQ was
done using the PatchDock server. The docked results were then visualized using Discovery Studio. This study helps us to
understand the interactions between TQ and apoptotic proteins that help in the augmentation of conventional therapy.
This knowledge will also help in developing a new approach and alternate therapeutic strategies using polyphenols like
TQ, even in resistant cells.