Molecular Docking Analysis of Psoriasis Specific Mediator IL-17 with Active Phytoconstituents from Cocos nucifera, Carica papaya, Ichnocarpus frutescens

Abstract

Psoriasis is a chronic immune cell-mediated genetic skin disorder. It affects approximately 2% of the general population in Europe and the United States. In the past decade, biologics targeting tumor necrosis factor-α, interleukin (IL)-23, and IL-17 have been developed and approved for the treatment of psoriasis. The present study aimed to assess some biologically active compounds present in medicinal plants as potential anti-psoriatic agents using in silico methods. Docking studies were performed with Auto Dock Vina software, which simulates the molecular interaction of ligands and proteins. Protein with PDBID:5HI4 (Interleukin-17A) has been used for docking studies.03 ligands, Benzyl Isothiocyanate (BI) from Carica papaya, Caffeic acid (CA) from Cocos nucifera, and Oleanolic acid (OA) from Ichnocarpus frutescens respectively were used for molecular docking studies. Each docking study generated 09 poses for each ligand, with negative binding affinity values containing a unit of kilo-calorie per mol (kcal/mol). The pose with the highest negative binding affinity value was considered the best-docked pose at the provided binding site of the respective target. The results demonstrate the effectiveness of this screening strategy, which can lead to rapid drug discovery as anti-psoriatic drug therapy. The Docking results observed that Caffeic acid (CA) showed binding within the same pocket as the co-crystallized ligand does for the inhibition of Interleukin-17A (Protein PDBID: 5HI4). This result might prove to be a novel step in discovering a potent therapy for managing psoriasis.