Data on the Docking of Millet-Derived Secondary Metabolites as Multi-Target Ligands for Diabetes

Data in Brief, Journal Year: 2025, Volume and Issue: 59, P. 111290 - 111290

Published: Jan. 11, 2025

The deterioration of human health due to unhealthy lifestyle and dietary habits has led a worldwide increase in various metabolic diseases that significantly affect public health. Diabetes is one the most serious problems, caused by abnormal processes becoming increasingly common. According World Health Organisation (WHO) reports, significant proportion world's population suffers from these their incidence continues rise at an alarming rate. These disorders are characterised elevated blood sugar levels, which serve as warning sign for variety other problems. Factors contributing include high-fat diet, insufficient physical activity, genetic predisposition, lack exercise underlying diseases. mellitus, fast-growing chronic disease, insulin production pancreas or body's inability use action. Various strategies recommended nutrition experts manage this condition, including changes, exercise, low-carbohydrate low-fat diets intermittent fasting. In cases where measures prove insufficient, medication may be prescribed. However, development multi-drug therapies proven attractive field pharmacists they address several simultaneously. Despite promising effects therapies, high costs potential side associated with recently developed drugs necessitate alternative approaches. utilisation natural bioactive compounds plant extracts represents high-throughput strategy. This approach utilises network pharmacology screening methods identify ligands act inhibitors treatment complex, interconnected current investigation, we used molecular docking investigate secondary metabolites millet multi-target diabetes obesity.

Language: Английский

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Advances in bioinformatic methods for the acceleration of the drug discovery from nature

Phytomedicine, Journal Year: 2025, Volume and Issue: 139, P. 156518 - 156518

Published: Feb. 14, 2025

Language: Английский

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In Vitro and Molecular Docking Evaluation of the Anticholinesterase and Antidiabetic Effects of Compounds from Terminalia macroptera Guill. & Perr. (Combretaceae)

Molecules, Journal Year: 2024, Volume and Issue: 29(11), P. 2456 - 2456

Published: May 23, 2024

Alzheimer’s disease (AD) and diabetes are non-communicable diseases with global impacts. Inhibitors of acetylcholinesterase (AChE) butyrylcholinesterase (BChE) suitable therapies for AD, while α-amylase α-glucosidase inhibitors employed as antidiabetic agents. Compounds were isolated from the medicinal plant Terminalia macroptera evaluated their AChE, BChE, α-amylase, inhibitions. From 1H 13C NMR data, compounds identified 3,3′-di-O-methyl ellagic acid (1), 3,3′,4′-tri-O-methyl acid-4-O-β-D-xylopyranoside (2), acid-4-O-β-D-glucopyranoside (3), (4), myricetin-3-O-rhamnoside (5), shikimic (6), arjungenin (7), terminolic (8), 24-deoxysericoside (9), arjunglucoside I (10), chebuloside II (11). The derivatives (1–4) showed moderate to good inhibition cholinesterases, most potent being acid, IC50 values 46.77 ± 0.90 µg/mL 50.48 1.10 against AChE respectively. exhibited potential α-glucosidase, especially phenolic (1–5). Myricetin-3-O-rhamnoside had highest an value 65.17 0.43 compared acarbose 32.25 0.36 µg/mL. Two compounds, (IC50 = 74.18 0.29 µg/mL) 69.02 0.65 µg/mL), more active than standard 87.70 0.68 in assay. For molecular docking results 1–11 reveal that these may fit well into binding sites target enzymes, establishing stable complexes negative energies range −4.03 −10.20 kcalmol−1. Though not all affinities some energies, indicating was thermodynamically favorable.

Language: Английский

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Upregulatory action of antioxidative genes potentiates Capsicum chinense Jacq as an antidiabetic functional food evident in biochemical, histopathological, and network pharmacological impacts

Journal of Functional Foods, Journal Year: 2024, Volume and Issue: 115, P. 106103 - 106103

Published: March 9, 2024

This research characterized the organic extracts of Capsicum chinense by GCMS and LCMS analyses investigated their antidiabetic potentials in a fructose-fed streptozotocin (STZ)-induced model. The were found to display promising vitro inhibition α-amylase α-glucosidase vivo decrease serum glucose levels, ALP, ALT, AST, creatinine, uric acid, lipid levels. They upregulated antioxidative CAT, SOD1, GPx, PFK1 gene expressions restored pancreas, liver, kidney architectures. Multitarget interactions C. metabolites forcibly modulated AKT1 PIK3R1 proteins demonstrating prospective functional food potential chinense.

Language: Английский

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In silico screening of Hippophae rhamnoides polyphenols targeting the RhoA protein as a potential liver cancer treatment

Journal of Taibah University Medical Sciences, Journal Year: 2025, Volume and Issue: 20(1), P. 89 - 106

Published: Feb. 1, 2025

Because aberrant Rho GTPase signaling has been associated with multiple cancers, it was investigated as a potential target for liver cancer treatment drugs. The important medicinal plant Hippophae rhamnoides, found in the Karakoram Mountains, is believed to contain polyphenols that inhibit RhoA protein, thus potentially eliciting effects against cancer. Polyphenols were identified methanolic extract of H. rhamnoides HPLC, then screened their anticancer protein through molecular docking and dynamic simulations. RMSD RMSF values each selected compound determined, ADMET characteristics analyzed. gallic acid, salicylic caffeic kaempferol, rutin, quercetin, coumarin, ferulic sinapic HB vanillic chlorogenic acid rhamnoides. On basis Lipinski's rule five, Vina score, cavity size, we chose five ligands favorable features further research. Caffeic most promising compound, on qualities, best score MD simulation results. remained intact bound structure throughout run, demonstrating robust interaction between ligand, indicating possible inhibitory effect. Therefore, this might have greatest ability protein. Further research required examine medication option future drug development.

Language: Английский

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Exploring Anti-diabetic Activity of Xylopia aethiopica Compounds as Potential Inhibitors of α-Amylase and α-Glucosidase: Experimental and Computational Approach

Natural Product Communications, Journal Year: 2025, Volume and Issue: 20(3)

Published: March 1, 2025

Background Diabetes mellitus is marked with hyperglycemia due to insulin impairment and could be managed α-glucosidase inhibitors, known have side effects. Therefore, this study profiled the in vitro anti-diabetic activity of Xylopia aethiopica seeds, isolated characterized its compounds, silico these ligands against α-amylase ascertain their benefit-to-risk ratio. Methods The extraction, isolation, characterization, evaluation activity, investigation extract's anti-proliferative breast cancer cell line (MCF7), retrieval α-glucosidase, ADMET, docking studies were done according standard protocols; eluents using thin layer column chromatography, GC-MS; pharmacokinetic properties evaluated help PKCSM ADMET Lab 2 tools; analysis was performed PyRx; Biovia Discovery Studio for 2D visualization; PyMol software 3D visualization ligand-protein interactions. Results After 72 h, cytotoxic value MCF-7 57.03 μg/mL. Additionally, extract (0.15) (1.13) had best inhibitory (IC 50 ) (µg/ml) a dose-dependent manner when compared favorably acarbose (0.12) (1.09), respectively. chromatographic analyses yielded bulked fractions (A-D); fraction C (2135 mg) further semi-purified sub-fractions C2 (AS3) (17 mg), C4 (AS8) (21 C7 (AS11) (26 xanthumin, metolachlor, Z-10-tetradecen-1-ol acetate, 13-docosenoic acid methyl ester, alpha-bisabolol reported activities after GC-MS analysis. Docking 7K9N 3BC9 revealed binding affinities (kcal/mol) 1-Chlorotetradecane (−5.8) as well (−5.2); 1-(4-Bromobutyl)-2-piperidinone (5.0); 11,12-Dibromo-tetradecan-1-ol acetate (5.0) metformin (−4.4, −3.7), All compounds obeyed Lipinski's criteria, showed inactivity hepatotoxicity, carcinogenicity, immunotoxicity, non-inhibitors mono-oxygenases. Conclusion These ligands’ better antineoplastic potency, pharmacokinetic, affinities, physicochemical, drug-like drugs imply they control higher ratio; hence, potential lead production drugs.

Language: Английский

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In silico drug repurposing of potential antiviral inhibitors targeting methyltransferase (2′-O-MTase) domain of Marburg virus

In Silico Pharmacology, Journal Year: 2025, Volume and Issue: 13(2)

Published: April 24, 2025

Language: Английский

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Impact of Different Drying Techniques on Parkia timoriana Pods: Physicochemical, Nutritional, and Bioactive Insights Through In Vitro and In Silico Approaches

Journal of Food Science, Journal Year: 2025, Volume and Issue: 90(4)

Published: April 1, 2025

ABSTRACT Parkia timoriana (Yongchak) is a nutrient‐rich, underutilized tree bean widely consumed in northeast India and used traditionally against various ailments. In this study, the different parts of P. pods (outer pulp [OP], seeds, whole pods) were processed through four drying techniques: sun‐, oven‐, microwave‐, freeze‐drying. Further, study aimed to evaluate effect these techniques on physicochemical nutritional properties pods, along with antioxidant antidiabetic potential their extracts. addition, computational approach, incorporating molecular docking dynamics simulation, was conducted 42 previously reported bioactive compounds α ‐amylase as target protein, acarbose reference. The findings indicated that seeds showed highest protein (31.73 mg/100 g dry weight [DW]) fat (21.48 DW) contents, whereas carbohydrate (42.59 DW), crude fiber (22.40 ash (10.40 contents OP. Moreover, phenolic (47.68 mg GAE/g), stronger 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) scavenging (IC 50 : 19.12 µg/mL) inhibitory 319.55 activities, observed OP Among methods, sun‐ freeze‐drying provided higher yield, better rehydration, physical stability, enhanced properties, inhibition. All dehydration methods good retention all minerals. MD simulation determined stigmasterol (−9.5 kcal/mol) inhibitor ‐amylase. This can be helpful future utilization food additives dietary supplements for managing diabetes. Practical Application validated nutritional, physicochemical, vitro silico approaches. These functional development nutrient‐rich also concluded proved commercially beneficial increasing shelf life preserving quality timorina pods.

Language: Английский

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Toxicological Profile and Therapeutic Potentials of Impatiens chinensis Leaf Extract: Exploring Antibacterial, Antioxidant, Antidiabetic and Insecticidal Properties

Pharmacological Research - Natural Products, Journal Year: 2025, Volume and Issue: unknown, P. 100238 - 100238

Published: May 1, 2025

Language: Английский

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In vitro evaluation of curcumin's antisickling activity and in silico analysis of curcuminoids and their ADMET properties

Discover Chemistry., Journal Year: 2025, Volume and Issue: 2(1)

Published: May 11, 2025

Language: Английский

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