Inhibitory andin silicomolecular docking ofXeroderris stuhlmannii(Taub.) Mendonca & E.P. Sousa phytochemical compounds on human α-glucosidases

Abstract

Millions of people in developing nations rely on herbal traditional medicine for the treatment of ailments such as diabetes mellitus, stomach disorders and respiratory diseases. Xeroderris stuhlmannii (Taub.) Mendonca & E.P. Sousa is a medicinal plant used traditionally in Zimbabwe to treat diabetes mellitus and its complications. However, there is no scientific evidence to support its role as an antidiabetic medicinal plant. Here we hypothesized that Xeroderris stuhlmannii (Taub.) Mendonca & E.P. Sousa contain bioactive phytochemicals that can scavenge free radicals, and inhibit digestive enzymes that contribute to type 2 diabetes mellitus (T2DM). To test this hypothesis, we examined the free radical scavenging potential of crude extracts using the diphenyl-2-picrylhydrazyl assay in vitro. Furthermore, we carried out in vitro antidiabetic activity of crude extracts using chromogenic 3,5-dinitrosalicylic acid and p-nitrophenyl-alpha-D-glucopyranoside substrates on alpha-amylase and alpha-glucosidase. In addition, we used molecular docking approaches to screen for bioactive phytochemical compounds targeting the digestive enzymes. Our results showed that phytochemicals in Xeroderris stuhlmannii (Taub.) Mendonca & E.P. Sousa extracts scavenged free radicals with IC50 values ranging from 0.011-0.013 micrograms/mL. Further, the crude extracts significantly inhibited alpha-amylase and alpha-glucosidase with IC50 values of 12.9-21.1 micrograms/mL and 8.8-16.0 micrograms/mL, respectively. In silico molecular docking findings and pharmacokinetic predictions showed that myricetin is a novel inhibitor of the digestive enzymes that contributes to high blood glucose. Collectively, our findings suggest pharmacological targeting of digestive enzymes by Xeroderris stuhlmannii (Taub). Mendonca & E.P. Sousa crude extracts could lesion type 2 mellitus complications in humans.

Caftaric Acid Ameliorates Oxidative Stress, Inflammation, and Bladder Overactivity in Rats Having Interstitial Cystitis: An In Silico Study

“…Molecular modeling method provides insights into the ligand's binding affinity with the target's active binding site, adopting a variety of binding modes. 38 In silico computational ) in isolated rat bladder strips alone and in the presence of indomethacin (10 μM), propranolol (1 μM), and 4DAMP (10 nM). (f) Cumulative caftaric acid response curves (10 −8 to 10 −5 ) in cyclophosphamide-treated isolated rat bladder strips alone and in the presence of indomethacin (10 μM), propranolol (1 μM), and 4 DAMP (10 nM).…”

“…Molecular docking is an important in silico method utilized in the discovery of drugs to virtually screen many compounds in virtual libraries comprising millions of molecular structures with diverse drug targets of known three-dimensional structures. Molecular modeling method provides insights into the ligand’s binding affinity with the target’s active binding site, adopting a variety of binding modes . In silico computational studies were utilized to show the antioxidant property of phytochemicals against three enzymes: SOD, CAT, and GSH .…”

Investigating the Potential of 6-Substituted 3-Formyl Chromone Derivatives as Anti-Diabetic Agents Using DFT, Molecular Docking and Molecular Dynamics Methods

“…Previous studies have predominantly focused on using in silico analysis to evaluate the potential of chromones as drug candidates [29][30][31] . Pharmacokinetic evaluations, drug-likeness experiments, and DFT descriptor values have further supported the promising results and signi cant interactions of selected natural avonoids within the binding site of the protein, offering new avenues for developing innovative medications 29 .…”

“…Pharmacokinetic evaluations, drug-likeness experiments, and DFT descriptor values have further supported the promising results and signi cant interactions of selected natural avonoids within the binding site of the protein, offering new avenues for developing innovative medications 29 . Apart from the compounds (1-16) under investigation, additional avones such as vitexin and myricetin, known for their diverse biological properties, including anti-diabetic, anti-in ammatory, and antioxidant effects, were also studied 30,31 . Recent research 30,31 has highlighted the anti-diabetic activity of vitexin and myricetin.…”

“…Apart from the compounds (1-16) under investigation, additional avones such as vitexin and myricetin, known for their diverse biological properties, including anti-diabetic, anti-in ammatory, and antioxidant effects, were also studied 30,31 . Recent research 30,31 has highlighted the anti-diabetic activity of vitexin and myricetin. Their inclusion in our study allowed us to explore the biological characteristics of these compounds and compare them with the compounds being tested.…”