Interaction of Jania rubens Polyphenolic Extract as an Antidiabetic Agent with α-Amylase, Lipase, and Trypsin: In Vitro Evaluations and In Silico Studies

Abstract

Jania rubens red seaweed has various bioactive compounds that can be used for several medicinal and pharmaceutical applications. In this study, we investigate the antidiabetic, anti-inflammatory, and antioxidant competency of Jania rubens polyphenolic extract (JRPE) by assessing their interactions with α-amylase, lipase, and trypsin enzymes. HPLC analysis revealed the dominance of twelve polyphenolic compounds. We performed computational analysis using α-amylase, lipase, and trypsin as target proteins for the polyphenols to explore their activities based on their predicted modes of binding sites following molecular modeling analysis. The molecular docking analysis demonstrated a good affinity score with a noticeable affinity to polyphenolic compositions of Jania rubens. The compounds with the highest affinity score for α-amylase (PDB: 4W93) were kaempferol, quercetin, and chlorogenic acid, with −8.4, −8.8 and −8 kcal/mol, respectively. Similarly, lipase (PDB: 1LPB) demonstrated high docking scores of −7.1, −7.4, and −7.2 kcal/mol for kaempferol, quercetin, and chlorogenic acid, respectively. Furthermore, for trypsin (PDB: 4DOQ) results, kaempferol, quercetin, and chlorogenic acid docking scores were −7.2, −7.2, and −7.1 kcal/mol, respectively. The docking findings were verified using in vitro evaluations, manifesting comparable results. Overall, these findings enlighten that the JRPE has antidiabetic, anti-inflammatory, and antioxidant properties using different diabetics’ enzymes that could be further studied using in vivo investigations for diabetes treatment.