In silico and Molecular dynamic studies of natural flavonoids for their inhibitory pattern against Interleukin-6 (1ALU) and TNF-? (5MU8) for management of ulcerative colitis

Manish Kumar Gupta, Khairunnisa Kalathil*, B Rajinikanth

Jaipur National University, Jaipur, Rajasthan, India

ABSTRACT

The search for a prospective lead chemical is a time-consuming and complicated procedure that necessitates a lot of money, patience, and labour. Humans have been using phytochemicals, especially secondary metabolites, for this purpose since ancient times, and they are still on the hunt for even source for drug discovery. Natural flavonoids including rhamnetin, eupatorin, and primuletin are involved in the treatment of numerous biological diseases. The research focuses on molecular docking of 10 flavonoid compounds with the Interleukin-6 (1ALU) and TNF-α (5MU8) to assess the binding affinity at the binding location with the highest binding affinity. The flavonoid-protein complex with the highest binding affinity and interactions was studied using molecular dynamics modelling. With the Interleukin-6 (1ALU) and TNF-α (5MU8), the flavonoid naringin had the lowermost binding energy of 9.8 Kcal/mol. It took 20 nanoseconds to complete and yielded satisfactory results. The rhamnetin, eupatorin, and primuletin residues are more successful at maintaining flavonoid stability against Interleukin-6 (1ALU) and TNF-α (5MU8), according to the overall results of our simulation. These expected results will serve as a starting point for more investigation into the significance of their drug-likeliness properties in the management of ulcerative colitis.

Keywords:

Ulcerative colitis, Flavonoids, IL-6, TNF –?