Abstract
Two new benzophenones: garcimangophenones A (6) and B (7) and five formerly reported metabolites were purified from the pericarps EtOAc fraction of Garcinia mangostana ((GM) Clusiaceae). Their structures were characterized by various spectral techniques and by comparing with the literature. The α-amylase inhibitory (AAI) potential of the isolated metabolites was assessed. Compounds 7 and 6 had significant AAI activity (IC50 9.3 and 12.2 µM, respectively) compared with acarbose (IC50 6.4 µM, reference α-amylase inhibitor). On the other hand, 5 had a moderate activity. Additionally, their activity towards the α-amylase was assessed utilizing docking studies and molecular dynamics (MD) simulations. The docking and predictive binding energy estimations were accomplished using reported crystal structure of the α-amylase (PDB ID: 5TD4). Compounds 7 and 6 possessed highly negative docking scores of −11.3 and −8.2 kcal/mol, when complexed with 5TD4, respectively while acarbose had a docking score of −16.1 kcal/mol, when complexed with 5TD4. By using molecular dynamics simulations, the compounds stability in the complexes with the α-amylase was analyzed, and it was found to be stable over the course of 50 ns. The results suggested that the benzophenone derivative 7 may be potential α-amylase inhibitors. However, further investigations to support these findings are required.
Highlights
IntroductionIts treatment without any side effects is still a great challenge
Diabetes is a major severe health problem worldwide
The results showed that compounds 7 and 6 demonstrated noticeable amylase inhibitory (AAI) potential (IC50 9.3 and 12.2 μM, respectively), compared with acarbose (IC50 6.4 μM)
Summary
Its treatment without any side effects is still a great challenge It is characterized by chronic hyperglycemia with carbohydrate, protein, and lipid metabolic disturbances due to defects in insulin action and/or insulin secretion [1–4]. GM bettered the STZ (streptozotocin)produced impairment to β-cells and pancreatic glands through enhancing insulin production and amending the sensitivity to insulin decrease in diabetic mice [29] It retarded the glucose absorption via suppressing the enzymes accountable for carbohydrates hydrolysis such as α-amylase and α-glucosidase [30]. In continuing of our goal to discover structurally diverse bio-metabolites from GM, this work described the purification and structural elucidation of two new benzophenone derivatives, along with five known metabolites from its EtOAc-soluble extract (Figure 1) They were elucidated unambiguously by NMR and MS techniques, in addition to comparing their data with the known related compounds. Their purification was achieved on RP-18 CC, using H2O:MeOH gradient to obtain 6 (11.2 mg) and 7 (15.7 mg)
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