In Silico Screening of Active Compounds in Garri for the Inhibition of Key Enzymes Linked to Diabetes Mellitus

Abstract

Through in silico screening, this study seeks to demonstrate a connection between ethnopharmacological claims and the bioactive components found in Garri against potential targets for diabetes. The process of molecular docking involving different bonding modes of compounds in Garri with active cavities of target receptors for proteins human pancreatic alpha-amylase (HPA) and human lysosomal acid-alpha-glucosidase (GAA) was carried out in autodock vina. Density functional theory was used for quantum chemical analysis, while ADME/T properties of the top binding compounds were predicted using the Admetsar and Swissadme database. From the results, (20E)-6-hydroxycholesta-9(11),20( 22)-diene-3,23-dione, 25-dedhydrotigogenin, cochlioquinone B, and psi-diosgenin, showed the best docking results (> −8.1 to −9.8 kcal/mol), when compared with the standard control drugs acarbose (−7.9 kcal/mol) and 1-deoxynojirimycin (< −5.1 kcal/mol). The results from the ADME/T prediction also revealed that the compounds had good pharmacokinetic properties. The study provided insights into the development of better inhibitors to treat diabetes from garri.

Research on Repressing Allergen Cry j 1 Released from Japanese Cedar Pollen Using Todomatsu Oil

“…The docking modes and docking energy (∆G) are the foundational findings in the docking procedure. The oil component-Cry j 1 complexes and docked amino-acid residues of the target allergen were visualized with Biovia Discovery Studio 4.5 (BIOVIA 2020) [46,47,[62][63][64]. The docking score and inhibition constant (Ki) of each oil component to allergen Cry j 1 were calculated as a function of docking energy using the following equations [46]:…”

“…A higher docking score indicates tighter adhesion of the oil component to the allergen Cry j 1. Ki value, the inhibitor dose necessary to cause half-maximum repression, represents the inhibitory effect of the oil component on the allergen [46,62,65,68]. A lower Ki value denotes a more powerful repression of oil components toward the allergen.…”

“…The docking score and inhibition constant, independently reflecting the adhesion and inhibitory potency of todomatsu oil components toward allergen Cry j 1 [46,62,65,68], are displayed in Figure 4a and Table A1. A higher docking score suggests a stronger docking of oil component to the allergen Cry j 1.…”