An investigation into the usage of black cumin derivatives against cancer and COVID-19 as the nature medicine

Abstract

Black cumin has been used as a spice and food preservative for years. Thymol, thymoquinone, thymohydroquinone and dihydrothymoquinone are the most important natural agents in black cumin. In order to determine the most active compound in black cumin the theoretical calculations have been carried out in different phases by using the density functional theory (DFT). The inhibition effect of black cumin derivatives on Histone deacetylase 2 (HDAC2) has been determined and supported the experimental studies without losing time and matter. The chemical activity, stability and solubility of the active substances in black cumin have been theoretically calculated. The chemical active compounds had been investigated in the black seeds when extracted with water. Their stability and polarity in blood and water are important parameters. HDAC2- dihydrothymoquinone interaction has been investigated. It has been determined that the active substances found in black cumin are very effective in protecting ACE2 against COVID-19 and by comparing the docking results of important receptors and selected ligands on COVID-19.

Communicated by Ramaswamy H. Sarma

Keywords:

• Dihydrothymoquinone
• Nigella sativa
• thymohydroquinone
• cancer
• COVID-19

Disclosure statement

No potential conflict of interest was reported by the author(s).

Ethical approval

This article does not contain any studies with human participants or animals performed by any of the authors.

Additional information

Funding

The work was supported by the BAP of Kırıkkale University, the number of projects (BAP-2016/016,2017/019,2018/033) and the calculations are carried out on the High-Performance Computing Center and Gaussian 09W64 program of Kırıkkale University.