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

Autor: Abdel-Wahab NM; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt., Gomaa AA; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt., Mostafa YA; Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Assiut University, Assiut, Egypt., Hajjar D; Department of Biochemistry, Faculty of Science, Center for Science and Medical Research, University of Jeddah, Jeddah, Saudi Arabia., Makki AA; Department of Biochemistry, Faculty of Science, Center for Science and Medical Research, University of Jeddah, Jeddah, Saudi Arabia., Alaaeldin E; Department of Pharmaceutics, Faculty of Pharmacy, Minia University, Minia, Egypt.; Department of Pharmaceutics, Faculty of Pharmacy, Deraya University, Minia, Egypt., Refaat H; Department of Pharmaceutics, Faculty of Pharmacy, Minia University, Minia, Egypt.; Department of Pharmaceutics, Faculty of Pharmacy, Deraya University, Minia, Egypt., Bringmann G; Institute of Organic Chemistry, University of Würzburg, Würzburg, Germany., Zayed A; Department of Pharmacognosy, College of Pharmacy, Tanta University, Tanta, Egypt.; Institute of Bioprocess Engineering, Technical University of Kaiserslautern, Kaiserslautern, Germany., Abdelmohsen UR; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.; Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, New Minia, Egypt., Attia EZ; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
Jazyk: angličtina
Zdroj: Natural product research [Nat Prod Res] 2023 Feb; Vol. 37 (4), pp. 598-602. Date of Electronic Publication: 2022 Apr 10.
DOI: 10.1080/14786419.2022.2063856
Abstrakt: The Chelonaplysilla genus possesses a numerous bioactive diterpenes with anti-inflammatory and cytotoxic effects. The current study aimed to assess the chemical composition of C. erecta 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 via anti-interleukin-17A (IL-17) action, along with its formulated spanlastics preparation. The CECE markedly displayed growth inhibition for HepG-2 cells at IC 50 value 16.5 ± 0.8 μg/mL, whereas the spanlastic formulation revealed more eminent antitumor effect against Caco-2 cells (IC 50 = 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.
Databáze: MEDLINE