A network pharmacology- and molecular dynamics simulation-based bioprospection of Khaya grandifoliola C. DC. for diabetes care DOI Creative Commons

Ayesha Akoonjee,

Halimat Yusuf Lukman, Abdulwakeel Ayokun-nun Ajao

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 20

Published: Dec. 30, 2024

Khaya grandifoliola is a common medicinal plant with diverse uses. Despite its reported antidiabetic activity, stduies on the exact mechanism of action limited. This study investigated K. metabolites in management type 2 diabetes mellitus (T2DM) using network pharmacology and molecular dynamics simulation methods. Findings from this revealed that total 290 overlapping genes retrieved 100 metabolites, 249 are linked to T2DM genes. A further KEGG analysis AGE-RAGE as most enriched signaling pathway PRKCA MMP2 they interacted 24 22 grandifoliola, respectively. The top-five interacting had higher negative docking scores, binding free energies, stability interaction for than metformin respective gene inhibitors. Cholestane-3,26-diol-22-one (−57.17 ± 5.07 kcal/mol) linolelaidic acid (−37.96 4.66 highest energies MMP2, Conclusively, identified lead probably exhibit their activity via downregulation profiled can be explored potential drug candidates. Further studies validate degree modulation pathways by required efforts underway direction.

Language: Английский

Mechanisms of L-Citrulline on Phosphodiesterase 5 in Erectile Dysfunction Intervention DOI Creative Commons
Abdulhakeem Olarewaju Sulyman,

Olawale Moshood Aliyu,

Emmanuel Oladipo Ajani

et al.

Scientific African, Journal Year: 2025, Volume and Issue: unknown, P. e02572 - e02572

Published: Jan. 1, 2025

Language: Английский

Citations

0
Dietary bioactive compounds for type 2 diabetes: A comprehensive review of molecular interactions and mechanistic insights DOI Creative Commons
Oumayma Aguerd, Hamza Elhrech,

Meryem El Fessikh

et al.

Journal of Functional Foods, Journal Year: 2025, Volume and Issue: 126, P. 106705 - 106705

Published: Feb. 25, 2025

Language: Английский

Citations

0
Mechanisms of Selected Cassipourea Metabolites for Melasma Treatment: Network Pharmacology and Molecular Dynamics Study DOI Creative Commons
Nomakhosi Mpofana, Christina Peter, Halimat Yusuf Lukman

et al.

F1000Research, Journal Year: 2024, Volume and Issue: 13, P. 952 - 952

Published: Aug. 22, 2024

Background Melasma is a common dyschromia, mainly found in women with darker skin types. Although asymptomatic, melasma significantly impacts patients’ quality of life. Due to this complex pathogenesis, difficult treat. Plant and plant-derived products have been explored as alternatives for the treatment melasma. Methods This study utilized network pharmacology coupled molecular docking dynamics simulations investigate mechanisms three selected Cassipourea metabolites Results Of 202 genes obtained from 14 profiled metabolites, only PTGS2, TYR, ESR2, ESR1 were among targets implicated From this, The gene ontology highlighted intracellular steroid hormone receptor, signalling pathway, macromolecular complex, estrogen receptor activity top enriched functional annotations, while KEGG pathway analysis identified five pathways, which prolactin endocrine resistance, pathogenesis These pathways further connected by their linkage ESR2 ESR1., all standards, afzelechin having highest score both gens. Further binding interaction showed that ESR2-bound tamoxifen had free energy -47.68 kcal/mol, however, interacting sitosterol-glycoside exhibited negative affinity (-40.50 kcal/mol) (-78.97 over 150 ns simulation, suggesting its potential dual modulator. Altogether, presented remarkable stability thermodynamic compactness apo-genes. Conclusion finding are associated enzymes together significant effects on genes, suggests regulatory and, consequently, melasma.

Language: Английский

Citations

0
A network pharmacology- and molecular dynamics simulation-based bioprospection of Khaya grandifoliola C. DC. for diabetes care DOI Creative Commons

Ayesha Akoonjee,

Halimat Yusuf Lukman, Abdulwakeel Ayokun-nun Ajao

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 20

Published: Dec. 30, 2024

Khaya grandifoliola is a common medicinal plant with diverse uses. Despite its reported antidiabetic activity, stduies on the exact mechanism of action limited. This study investigated K. metabolites in management type 2 diabetes mellitus (T2DM) using network pharmacology and molecular dynamics simulation methods. Findings from this revealed that total 290 overlapping genes retrieved 100 metabolites, 249 are linked to T2DM genes. A further KEGG analysis AGE-RAGE as most enriched signaling pathway PRKCA MMP2 they interacted 24 22 grandifoliola, respectively. The top-five interacting had higher negative docking scores, binding free energies, stability interaction for than metformin respective gene inhibitors. Cholestane-3,26-diol-22-one (−57.17 ± 5.07 kcal/mol) linolelaidic acid (−37.96 4.66 highest energies MMP2, Conclusively, identified lead probably exhibit their activity via downregulation profiled can be explored potential drug candidates. Further studies validate degree modulation pathways by required efforts underway direction.

Language: Английский

Citations

0