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

Abstract

Psoriasis is a skin disease that affect 2-3 % of the world’s population. As a shift from the popular focus on plant fatty acid, fifteen flavonoids from Cassia tora were evaluated in-silico for their ability to bind to fifteen anti-psoriatic targets. It was observed that all the flavonoids made varying degrees of favourable binding interactions with each of the protein targets. London dG scoring method identified that five compounds had higher binding affinity toward TNF-α, BTK, PAD and SPK than their co-crystallized ligands. Twelve of the flavonoids made better binding interactions with AA2R, PK and PKC than their co-crystallized inhibitors whereas all the compounds except 6 had lower free binding energy toward P38MK, IL-17A, PDE-4, CCS 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 2 interacted with IL-23 with binding affinity comparable to its native ligand. The docking scores of the studied flavonoids highlight the presence of highly polar group (especially sugar) as a vital structural requirement for strong binding with the target proteins.