Diterpenoids profile of the marine sponge Chelonaplysilla erecta and candidacy as potential antitumor drugs investigated by molecular docking and pharmacokinetic studies

The genus possesses a numerous bioactive diterpenes with anti-inflammatory and cytotoxic effects. The current study aimed to assess the chemical composition of crude extract (CECE) based on its metabolomic profile that has been integrated with neural network-based virtual screening and molecular doc...

Full description

Saved in:
Bibliographic Details
Published in:Natural product research 2023-02, Vol.37 (4), p.598-602
Main Authors: Abdel-Wahab, Nada Mohamed, Gomaa, Alshymaa Abdel-Rahman, Mostafa, Yaser A, Hajjar, Dina, Makki, Arwa A, Alaaeldin, Eman, Refaat, Hesham, Bringmann, Gerhard, Zayed, Ahmed, Abdelmohsen, Usama Ramadan, Attia, Eman Zekry
Format: Article
Language:English
Subjects:
Animals
Anticancer properties
Antineoplastic Agents - chemistry
Antineoplastic Agents - pharmacology
Antitumor activity
Caco-2 Cells
Chemical composition
Crystallization
Cytotoxicity
Diterpenes
Diterpenes - chemistry
Diterpenes - pharmacology
Humans
Inflammation
Interleukin 17
Liquid chromatography
Mass spectrometry
Mass spectroscopy
Metabolomics
Molecular docking
Molecular Docking Simulation
Neural networks
Pharmacokinetics
Porifera - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The genus possesses a numerous bioactive diterpenes with anti-inflammatory and cytotoxic effects. The current study aimed to assess the chemical composition of crude extract (CECE) based on its metabolomic profile that has been integrated with neural network-based virtual screening and molecular docking using liquid chromatography with high resolution mass spectrometry (LCHR-MS). In addition to the estimation of the antitumor activity of the same extract anti-interleukin-17A (IL-17) action, along with its formulated spanlastics preparation. The CECE markedly displayed growth inhibition for HepG-2 cells at IC value 16.5 ± 0.8 μg/mL, whereas the spanlastic formulation revealed more eminent antitumor effect against Caco-2 cells (IC = 2.8 ± 0.03 μg/mL). Among the dereplicated compounds, macfarlandin F (16) and pourewanone (25) demonstrated the highest potential with co-crystallized ligand 63 O within the active site of IL-17A in molecular docking studies. These findings rationalized the antitumor mechanism of marine organism for future chemotherapeutic applications.
ISSN:1478-6419
1478-6427
DOI:10.1080/14786419.2022.2063856