Integrating In Silico and In Vitro Approaches to Screen the Antidiabetic Properties from Tabernaemontana divaricata (Jasmine) Flowers

Abstract

The purpose of this study was to assess different in vitro biological activities such as phytochemical constituents, enzymatic antioxidant status, cytotoxicity through hemolytic activity, and antidiabetic potential of plant methanolic extract through glucose uptake by yeast cells. Further, using in silico approach by the SwissADME technique the drug-likeness rules for bioactive components were characterized, while potential interactions were identified via molecular docking of a ligand with target proteins by GOLD 5.3.0. The results showed that T. divaricata was rich in TPC and TFC, i.e., 62.32 ± 4.02 and 24.53 ± 0.61, respectively, and the cytotoxic potential was 10% towards human RBCs, while protein estimation revealed the presence of protein in the extract, which was 22.82 ± 4.6. DPPH assay in comparison with ascorbic acid and several enzymatic assays, such as CAT, SOD, and POD, showed maximum antioxidant potential, i.e.,15.9 ± 2.33%, 65.57 ± 13.4%, 3.02 ± 3.4, 15.87 ± 0.5, and 0.74 ± 0.2, respectively. Glucose uptake by yeast cells, i.e., α-amylase and α-glucosidase, showed a maximum antidiabetic potential such as 75.11 ± 1.44%, 41.81 ± 3.75%, and 35.9 ± 1.24%, respectively. Our results indicate that the methanolic extract of T. divaricata has antioxidant potential and inhibits α-amylase and α-glucosidase activity and possesses maximum antidiabetic potential. The results provide scientific proof that the medicinal plant being studied is a powerful source of natural antioxidant, antidiabetic, and medicinally significant substances. In silico study, using a molecular docking, unveiled that two compounds showed good interactions with 5kzw protein with considerable binding affinities and fulfilled docking parameters. It may conclude that T. divaricata is an important vegetable with a potent source of natural antioxidants and antidiabetic activity justifying its traditional use in green therapeutics.

Drug Repurposing of FDA Compounds against α-Glucosidase for the Treatment of Type 2 Diabetes: Insights from Molecular Docking and Molecular Dynamics Simulations

“…This is a contemporary therapeutic approach for stabilizing blood glucose levels in diabetic patients, especially in type 2 diabetes. Site-specific docking was performed on 20 reported inhibitors [16][17][18][19][20] (acarbose, celgosivir, metformin, migalastat, 4-(4-methylbenzenesulfonyl)-N,N-diphenylpiperazine-1-carboxamide, 1-Deoxynojirimycin, (6S,7R,8R)-Octahydro-indolizine-1,6,7,8-tetraol, miglitol, NAG, Voglibose, metformin, BGC, GLC, NOJ, (2R)_2alpha_Ethylpyrroli-dine_3beta_4alpha_diol, SC2, GOL, PGE, PEG, EDO, and MIG) using PyRx. The most active compounds such as Celgosivir (60,734), 4-(4-methyl benzenesulfonyl)-N,N-diphenylpiperazine-1-carboxamide (1,322,817), and Voglibose (444,020) were analyzed and utilized for the pharmacophore query generation (Table 1).…”

Synthesis, Biological Activity, and Computational Examination of New 3-Cyano-2-oxa-pyridine Derivatives

“…Based on the dose-response curves, the IC50-a measure of the concentration of a chemical that caused a 50% reduction in cell viability-was computed. 22,23 Predicting the in-silico absorption, distribution, metabolism, and excretion (ADME) properties The SwissADME online 24,25 tool was used to calculate the predicted pharmacokinetics and drug-likeness properties of the newly synthesised compounds to evaluate them as potential drug candidates.…”