Molecular insight into binding behavior of Diosgenin with DNA, HIF-1α oxidoreductase and NF-kB p50: Molecular docking...

Diosgenin is an active constituent found in 'Fenugreek', also commonly known as 'Methi'. Saponin dioscin, which is taken from a variety of plants, including Trigonella, Dioscorea, Smilax, and Costus species, is the source of this drug. In this study, we have tried to prove diosgenin as potent anticancer agents by inhibiting HIF-1α oxidoreductases, NF-kB p50, and DNA transcription.

In this study, we conducted in silico study mainly molecular dynamics, molecular docking of diosgenin with DNA, HIF-1α oxidoreductases, and NF-kB p50.

The diosgenin structure was optimised and following optimization, the diosgenin's molecule energy, dipole moment, and polarisability are -34816.60436965 eV, 2.527945 Debye and 274.875447 a. u., respectively. The binding affinity of diosgenin-DNA, diosgenin-oxidoreductases and diosgenin-NF-kB p50 were found to be -144.42 kcal/mol, -9.49 kcal/mol, and -8.69 kcal/mol, respectively.

Oxidoreductase enzymes are crucial in healthy and cancerous cells for converting molecular oxygen into hydrogen peroxide, superoxide, singlet oxygen, and oxygen-free radicals. Similarly, another inducible transcription factor for genes related to adhesion, growth, differentiation, survival, and inflammation is nuclear factor-kB. DNA transcription is one of the major ways in which cancerous cells tend to grow. Therefore, it may be found that anticancer activity is achieved due to inhibition of HIF-1α oxidoreductases, NF-kB p50, and DNA transcription restriction.