In-silico study of flavonoids from Cassia tora as potential anti-psoriatic agent

Abstract

Psoriasis is a skin disease that affects 2%-3% of the world's population. As a shift from the popular focus on plant fatty acid, 15 flavonoids from Cassia tora were evaluated in-silico for their ability to bind to 15 anti-psoriatic targets. It was observed that all the flavonoids made varying degrees of favorable binding interactions with each of the protein targets. London dG scoring method identified that five compounds had a higher binding affinity toward tumor necrosis factor-α, Bruton's tyrosine kinase, peptidyl arginine deiminases, and spleen protein kinase than their co-crystallized ligands. Twelve of the flavonoids made better binding interactions with AA 2 R, PK, and protein kinase C than their co-crystallized inhibitors, whereas all the compounds except 6 had lower free binding energy toward P38MK, interleukin (IL)-17A, phosphodiesterase-4, cathepsin S, and Jak-3 than their native ligands. Only the docking scores of three molecules (1, 2, and 8) ranked lower than the reference ligands of S1PR and Rac1. Moreover, it was noted that only two interacted with IL-23 with a binding affinity comparable to its native ligand. The docking scores of the studied flavonoids highlight the presence of a highly polar group (especially sugar) as a vital structural requirement for strong binding with the target proteins.