Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective. Issue 23 (19th December 2022)

• Record Type: Journal Article
• Authors: Patil, Shashank M.; Martiz, Reshma Mary; Ramu, Ramith; Shirahatti, Prithvi S.; Prakash, Ashwini; Kumar, B. R. Prashantha; Kumar, Naveen
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 40:Issue 23(2022)
• Page Start: 12491
• Page End: 12505
• Publication Date: 2022-12-19
• Subjects: Diabetes mellitus -- α-glucosidase -- banana pseudostem and flower -- antidiabetic effects -- in silico approach; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2021.1971561
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: The amelioration of postprandial hyperglycemia in diabetic conditions could be accomplished by the inhibition of α-glucosidases, a set of intestinal carbohydrate digestive enzymes responsible for starch hydrolysis and its absorption. The ethnopharmacological profile of banana depicts the usage of different plant parts in conventional medicinal formulations. The antidiabetic studies of the plant have demonstrated their ability to inhibit α-glucosidase. Besides, our research group has reported the α-glucosidase inhibitory potential of the banana pseudostem and flower extracts in previous studies. In this study, we deliberate on the specific phytoconstituents of banana pseudostem and flower to evaluate their antidiabetic effects through an in silico perspective for the α-glucosidase inhibition. In this context, several phytoconstituents of banana pseudostem and flower identified through GC-MS analysis were retrieved from chemical databases. These phytochemicals were virtually screened through the molecular docking simulation process, from which only two flavonoids (catechin and quercetin) were selected based on their binding affinity and extent of interaction with the α-glucosidase target protein. The lower binding affinities of catechin and quercetin in comparison with that of acarbose as a control proved their binding efficiency with the target protein. In addition, acarbose showed subservient molecular interaction, forming an unfavourable acceptor-acceptor bond. The molecular dynamics simulations also depicted the effective binding and stability of the complexes formed with catechin and quercetin, in comparison with that of acarbose. Further, PASS analysis, druglikeliness, and pharmacokinetic assessments showed that both catechin and quercetin edge over acarbose in terms of drug-score and pharmacokinetic properties. With the positive results obtained from contemporary strategies, the two flavonoids from banana pseudostem and flower might be established as a considerable phototherapeutic approach to inhibit α-glucosidase. Communicated by Ramaswamy H. Sarma