Biochemoinformatics Study of Chemical Constituents of Apium graveolens, Aloe vera, and Nigella sativa as Antidiabetic Herbal

Background: Celery (Apium graveolens), Aloe vera, and black cumin (Nigella sativa) are reported to have antidiabetic activity from various studies. The present study aimed to predict the active constituents of A. graveolens, A. vera, and N. sativa that able to interact to macromolecular targets of the antidiabetic agent, i.e. dipeptidyl-peptidase 4 enzyme (DPP4), protein tyrosine phosphatase-1B (PTP1B), glucokinase, as well as α-glucosides through molecular docking analysis, and predict their pharmacokinetic profiles. Methods: The chemical structures of each plant (from KNApSAcK webserver) had undergone molecular docking simulation using Autodock Vina in PyRx. ADME prediction was conducted by using SwissADME webserver. Results: The results showed that apiin (A. graveolens), rutin (A. vera), and quercetin 3-glucosyl-(12)-galactosyl-(12)-glucoside (N. sativa) had the best interaction to DPP4. While 4,8,5'-Trimethylpsoralen (A. graveolens), 8-C-Glucosyl-(2'-O-cinnamoyl)-7-O-methylaloediol A (A. vera), and nigellidine 4-O-sulfite (N. sativa) had the best interaction to PTP1B. Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside] (A. graveolens), isoaloeresin D (A. vera), and nigellidine 4-O-sulfite (N. sativa) had the best interaction to glucokinase. Luteolin (A. graveolens), aloeresin E (Aloe vera), and quercetin 3-glucosyl-(12)-galactosyl-(12)-glucoside (N. sativa) had the best interaction to α-glucosidase. Additionally, nigellidine 4-O-sulfite and 4,8,5'-trimethylpsoralen were predicted to have good bioavailability score on SwissADME. Conclusions: A. graveolens, A. vera, and N. sativa contains chemical constituents those were predicted to havo good interaction to molecular target of the antidiabetics therapy, i.e. DPP4, PTP1B, glucokinase, and α-glucosides