Rapid Dereplication of Trunk Bark Constituents of Croton sylvaticus and Molecular Docking of Terpenoids from Three Congolese Croton Species DOI Open Access

Bienvenu K. Mvingu,

Tienabe K. Nsiama,

Obed Nsemi Kanga

et al.

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(9), P. 4305 - 4305

Published: May 1, 2025

Phytochemical investigation and bioactivity evaluation of terpenoids from the Croton species were conducted. The chemical composition C. sylvaticus was explored using phytochemical screening techniques dereplication 13C NMR data MixONat software (v. 1.0.1). Natural products with diverse structural features identified in dichloromethane extract trunk bark. These include monoterpenoids, sesquiterpenoids, diterpenoids, triterpenoids, along other minor metabolites, such as steroids, saponins, fatty acids. Further purification this led to isolation three major secondary acetyl aleuritolic acid, caryophyllene oxide, phytol. metabolites reported for first time sylvaticus. isolated compounds structurally compared known anticancer previously two Congolese species. Through molecular docking studies, predicted binding affinities assessed, possible structure–activity relationships (SAR) proposed. Two characterized receptors—the human androgen receptor (HAR, PDB ID: 1E3G) hypoxia-inducible factor 1-alpha (HIF-1α, 3KCX), their involvement cancer-related pathways, used investigations. Among tested compounds, 1, 2, 3, 12 having strong-to-moderate both protein targets, favorable drug-like properties according ADMET analysis. This could justify use plants traditional medicine. In addition, our study highlights potential sources bioactive metabolites.

Language: Английский

Rapid Dereplication of Trunk Bark Constituents of Croton sylvaticus and Molecular Docking of Terpenoids from Three Congolese Croton Species DOI Open Access

Bienvenu K. Mvingu,

Tienabe K. Nsiama,

Obed Nsemi Kanga

et al.

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(9), P. 4305 - 4305

Published: May 1, 2025

Phytochemical investigation and bioactivity evaluation of terpenoids from the Croton species were conducted. The chemical composition C. sylvaticus was explored using phytochemical screening techniques dereplication 13C NMR data MixONat software (v. 1.0.1). Natural products with diverse structural features identified in dichloromethane extract trunk bark. These include monoterpenoids, sesquiterpenoids, diterpenoids, triterpenoids, along other minor metabolites, such as steroids, saponins, fatty acids. Further purification this led to isolation three major secondary acetyl aleuritolic acid, caryophyllene oxide, phytol. metabolites reported for first time sylvaticus. isolated compounds structurally compared known anticancer previously two Congolese species. Through molecular docking studies, predicted binding affinities assessed, possible structure–activity relationships (SAR) proposed. Two characterized receptors—the human androgen receptor (HAR, PDB ID: 1E3G) hypoxia-inducible factor 1-alpha (HIF-1α, 3KCX), their involvement cancer-related pathways, used investigations. Among tested compounds, 1, 2, 3, 12 having strong-to-moderate both protein targets, favorable drug-like properties according ADMET analysis. This could justify use plants traditional medicine. In addition, our study highlights potential sources bioactive metabolites.

Language: Английский

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