study of DNA-ligand interactions between thymoquinone and B-DNA dodecamer

Thymoquinone is a phytochemical compound found in the plant Nigella sativa. It is also found in select cultivated Monarda fistulosa plants which can be steam distilled to produce an essential oil. Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Cancer is a disease that begins with abnormal proliferation of cells in the body. In fact, the body's cells die in a regulated process and are replaced by new cells. Sometimes this natural process is out of order and the worn out cells do not disappear, forming a mass that can turn into a tumor. Become malignant or cancerous. Most chemotherapeutic anticancer drugs interact directly with DNA or inhibit normal DNA relaxation. This compound mainly inhibit the process of replication and transcription by binding to DNA. In this paper, Docking study was used to investigate the binding between Thymoquinone and DNA.Molecular docking is an attractive technique to investigate the drug–DNA interactions on the way of rational drug design and discovery .In our experiment, the molecular docking of thymoquinone with B-DNA was performed using Auto Dock ۴.۲ in order to further clarify the binding mode of this compound with DNA duplex of sequence d(CGCGAATTCGCG)۲ dodecamer (PDB ID: ۱BNA), first the structure of thymoquinone in Hyper Chem was designed and then the docking process was performed and analyzed with Discovery software.Molecular docking study showed minor groove interaction and -۵.۲۳ kcal/mol as a calculated energy. These insilico results can thus serve asa template for further studies invitro and invivo

کلیدواژه ها:

DNA-ligand ، Thymoquinone ، docking study ، Nigella sativa