Jul 2026· Florea Jurnal Biologi dan Pembelajarannya· 0 citations
TL;DR
Findings highlight the potential of S. burahol as a natural source of DPP-4 inhibitors, with several phenolic compounds showed strong binding affinity, particularly gallocatechol, catechin, and 6-hydroxyluteolin outperforming the native ligand.
Abstract
Diabetes mellitus remains a major global health challenge, encouraging the exploration of natural products as alternative therapeutics. Stelechocarpus burahol (kepel), an ethnobotanically significant Indonesian fruit traditionally consumed for its health benefits, represents a promising source of bioactive compounds. This study aimed to integrate ethnobotanical knowledge with molecular insights by identifying potential antidiabetic compounds using an in silico approach. A total of 66 phytochemical compounds were screened through drug-likeness, ADMET, and biological activity prediction, followed by molecular docking against Dipeptidyl Peptidase-4 (DPP-4) (PDB ID: 6B1E). The docking protocol was validated (RMSD 1.697 Å). Several phenolic compounds showed strong binding affinity, particularly gallocatechol (−8.4 kcal/mol), catechin (−8.2 kcal/mol), and 6-hydroxyluteolin (−8.1 kcal/mol), outperforming the native ligand. These findings highlight the potential of S. burahol as a natural source of DPP-4 inhibitors.
P predictive findings suggest that specific M. champaca flower constituents possess strong targeted binding potential against PTEN and CXCR4 nodes, establishing a validated computational foundation that warrants downstream in vitro and in vivo functional experimental validation.
Saketh Tenkashala Guruprasad, Karthik Punniyakoddi, V. Karthick et al.· Journal of Computational Bio...· 0 citations
Six previously uncharacterized metabolites isolated from the poisonous mushroom Tricholoma pardinum are investigated using an integrated in silico approach to evaluate their therapeutic potential, highlighting the potential of metabolites from T. pardinum as novel scaffolds for developing anticancer agents targeting PARP1 and PIP4K2γ.
A. Amin, H. M. Amin, A. R. Hamad et al.· Technology and Health Care· 0 citations
The increasing global burden of Type 2 diabetes mellitus (T2DM) and the side effects of conventional drugs have driven the search for natural therapeutic alternatives. This study investigates the antidiabetic potential of South African essential oils — specifically Artemisia afra, Agathosma betulina, and Cymbopogon citratus — which are traditionally used in diabetes treatment but lack comprehensive scientific validation. Using an integrated research framework: mining the phytochemical metabolites of the plant source from Dr. Duke’s Phytochemical and Ethnobotanical Database and relevant literature; screening of metabolites using molecular docking and molecular dynamics (MD) to identify potential leads; and in vitro enzymatic assays of the oils for α-amylase (AA) and α-glucosidase (AG) inhibition. Computational results identified quercetin-3,7-diglucoside (Q37DG), quercetin-7-O-glucoside (Q7G), and rutin as promising lead compounds. Notably, Q37DG demonstrated favorable inhibitory potential, with ΔGbind values of -52.73 kcal/mol for AA and -36.60 kcal/mol for AG, exceeding the known inhibitor acarbose (-43.59 and -34.41 kcal/mol, respectively). MD simulations further supported Q37DG’s role in enhancing enzyme stability upon binding, indicating a competitive inhibition mechanism through strong interactions with catalytic residues such as ASP469 (AG) and ASP197 (AA). Genetic Algorithm-based Quantitative Structure-Activity Relationship (GA-QSAR) models predict impressive IC50 values for Q37DG (3.47 μM for AG and 0.68 μM for AA) compared to acarbose (6.92 and 2.51 μM). Experimental in vitro assays confirmed A. betulina essential oil as the oil with the most activity (IC50 = 6.02 μg/ml for AA and 6.70 μg/ml for AG). Surprisingly, the lead compounds identified via computational screening are reported constituents of A. betulina, thereby validating the integrated data mining and in silico approach. This work promotes green chemistry by valuing indigenous plant resources and suggests that these leads warrant further investigation for nano-formulation and therapeutic development.
O. Adedirin, S. Sabiu· Bioinformatics and Biology I...· 0 citations
Conventional anti-inflammatory drugs may cause serious adverse effects, creating a need for safer plant-derived therapeutic candidates. Although Moringa oleifera has recognized biological potential, computational evidence regarding the anti-inflammatory activity of its phytoconstituents against prostaglandin D₂ 11-ketoreductase (AKR1C3; PDB ID: 1S2A) remains limited. This in silico study evaluated 12 bioactive compounds from an ethanolic extract of M. oleifera as potential inhibitors of this molecular target. Pharmacokinetic properties and oral bioavailability were predicted using SwissADME according to Lipinski’s rule of five. Molecular docking was subsequently performed using Molecular Operating Environment 2019 to evaluate ligand–receptor binding affinities based on Gibbs free energy (ΔG) and root-mean-square deviation (RMSD). The physicochemical assessment showed that 11 compounds had favorable predicted membrane permeability and systemic absorption, whereas rutin violated Lipinski’s criteria. Docking analysis identified quercetin, apigetrin, chlorogenic acid, ellagic acid, and naringenin as the most promising candidates. These compounds exhibited the lowest ΔG values and stable binding conformations, with RMSD values below 2.0 Å. The findings indicate that these five phytoconstituents have favorable predicted interactions with AKR1C3 and may possess potential anti-inflammatory activity associated with PGD₂ metabolism. Accordingly, they represent promising lead compounds for developing selective plant-derived anti-inflammatory agents. This study provides a computational foundation for future molecular dynamics simulations and clinical validation.
Putri Sabilla, T. Sari· Journal multidisciplinary sc...· 0 citations
The global increase in adult Type 2 diabetes mellitus (T2DM) cases is attributed to unhealthy diets, insufficient physical activity and increased work pressure, leading to elevated glucose levels. Human dipeptidyl peptidase 4 (DPP-4) regulates post-prandial insulin release, with increased bioavailability resulting from inhibition and increased Glucagon-Like Peptide-1 (GLP-1) levels. The NAD(H)/NAD ratio affects 11-beta-hydroxysteroid dehydrogenase 1 (HSD11B1), which converts cortisone to cortisol. It promotes glucose metabolism by increasing phosphoenolpyruvate carboxykinase (PEPCK) transcription. The present study aims to identify novel lead compounds from Mangifera indica L. for T2DM therapies that could inhibit key targets DPP-4 and HSD11B1, overcoming current medication limitations. 14 phytocompounds were screened from 63 and docked against the key targets DPP-4 and HSD11B1. To evaluate the reactivity and properties of the potential molecules, a quantum-mechanical simulation was performed using an arbitrary postulate of density functional theory (DFT). The phyto-compound kaempferol exhibited higher interaction with better binding affinity against T2DM targets DPP-4 and HSD11B1 out of 14 screened phyto-constituents, followed by other compounds. Kaempferol showed optimal binding energies of -7.6 and -9.0 kcal mol-1 for DPP-4 and HSD11B1, respectively, compared with the standard drug metformin. Subsequently, kaempferol exhibited higher reactivity than the standard per quantum-chemical calculations. The molecular dynamics (MD) simulation studies of complexes with kaempferol demonstrated stable, consistent dynamics over a specific period. The results suggest that natural compounds from mango leaves may represent a promising approach for developing new therapies, potentially reducing reliance on conventional drug discovery procedures.
S. T. Chandra, K. Santosh, K. Amrita et al.· Plant Science Today· 0 citations
This study revealed an integrated investigation of the cytotoxic potential targeting leukaemia of an active fraction, enriched in (9Z)-5,8,11-trihydroxyoctadec-9-enoic acid (OA), obtained from Abelmoschus sagittifolius roots, a promising Vietnamese traditional plant. OA-enriched fraction exhibited moderate cytotoxic activity against Molt4 cancer cell line (IC50 = 42 µg/mL), showing greater sensitivity compared to K562, U937, THP1, and Jurkat cancer cell lines. Network pharmacology results suggested that OA might exhibit its anti-leukaemia activity primarily via altering the PI3K/Akt signalling pathway. Molecular docking further demonstrated strong binding affinities of OA towards ESR1, PPARG, and PIK3CA, mediated by hydrogen bonding and hydrophobic interactions. Besides, simulated digestion studies indicated the limited bioavailability and bioaccessibility of OA. The ADMET study also indicated that OA is suited as a lead or bioactive component in standardised functional foods or phytopharmaceuticals than a systemic small-molecule drug. Further research should be done to confirm its therapeutic uses for developing functional and nutraceutical supplements.
Nguyen Phuong Mai, N. V. Quân, Nguyen Thi Doan et al.· Natural Product Research· 0 citations