In Silico Molecular Docking Studies and Adme/T Analysis of Semi Carpus Anacardium Chemical Constituents for Psoriasis

Abstract

Progression in computational research has made it possible for the in-silico methods to offer epochal benefits to both regulatory needs and the pharmaceutical industry to assess the safety profile. The aim of the present study was In Silico Molecular Docking Studies and ADME/T Analysis of Semi Carpus Anacardium Chemical Constituent Flavones for Psoriasis. The docking method involves three steps, i.e.: preparation of proteins, identifying the GRID coordinates, and determining the bonding strength with the molecular docking score. Docking is a computational approach to know the binding affinity of the ligand molecule with the receptor proteins. Docking score indicated as Kcal/mol, the highest docking score indicates the higher binding affinity and it is compared with the standard drug molecule binding affinity which is used in psoriasis treatment, Molecular docking was done to the bioflavonoid; catechol ligands present in semi carpus anacardium chemical analysis. Butein and tetrahydroamento flavone compounds were docked against the 8 proteins such as TNF-alpha, IL-23, IL-17A, PDE-4, BTK, JAK-3, IL-6, p38MAPK. Semi carpus anacardium chemical constituents like Butein, Tetrahydroamento flavone shows better docking scores and suitable to deliver through the oral route of administration after performing the pharmacokinetic properties and Lipinski’s rule of five evaluation. THAF shows highest docking score of -11.2 Kcal/ mol when comparing with the standard drug ( -8.3Kcal/mol). Furthermore, formulations strategies improve the drug effectiveness and stability to increase the potential against psoriasis.