In silico target fishing, molecular docking and in vitro cytotoxicity evaluation of a new isolated compound Spragueanone from Ficus sprageuana
Abbass, H., Ragab, E., Mohammed, A., El-Hela, A., Elsaady, M., Elaraby, A. (2025). In silico target fishing, molecular docking and in vitro cytotoxicity evaluation of a new isolated compound Spragueanone from Ficus sprageuana. EKB Journal Management System, 2(1), 5-20. doi: 10.21608/sisj.2024.319771.1024
Hatem Sameir Abbass; Ehab Ragab; abdelsalam Mohammed; Atef El-Hela; Mohammed Taha Elsaady; Ahmed Elaraby. "In silico target fishing, molecular docking and in vitro cytotoxicity evaluation of a new isolated compound Spragueanone from Ficus sprageuana". EKB Journal Management System, 2, 1, 2025, 5-20. doi: 10.21608/sisj.2024.319771.1024
Abbass, H., Ragab, E., Mohammed, A., El-Hela, A., Elsaady, M., Elaraby, A. (2025). 'In silico target fishing, molecular docking and in vitro cytotoxicity evaluation of a new isolated compound Spragueanone from Ficus sprageuana', EKB Journal Management System, 2(1), pp. 5-20. doi: 10.21608/sisj.2024.319771.1024
Abbass, H., Ragab, E., Mohammed, A., El-Hela, A., Elsaady, M., Elaraby, A. In silico target fishing, molecular docking and in vitro cytotoxicity evaluation of a new isolated compound Spragueanone from Ficus sprageuana. EKB Journal Management System, 2025; 2(1): 5-20. doi: 10.21608/sisj.2024.319771.1024

In silico target fishing, molecular docking and in vitro cytotoxicity evaluation of a new isolated compound Spragueanone from Ficus sprageuana

Sinai International Scientific Journal
Volume 2, Issue 1, July 2025, Page 5-20  XML PDF (1.17 MB)
Document Type: Original Article
DOI: 10.21608/sisj.2024.319771.1024
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Authors
Hatem Sameir Abbass email orcid 1; Ehab Ragab2; abdelsalam Mohammed2; Atef El-Hela2; Mohammed Taha Elsaady3; Ahmed Elaraby4
1Pharmacognosy Department, Faculty of Pharmacy, Sinai University, Kantara, Egypt
2Department of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy, Al-Azhar University (Boys), Cairo 11884, Egypt
3Medicinal chemistry - Faculty of Pharmacy - Sinai University - Kantra branch
4Department of Medicinal Chemistry, Faculty of Pharmacy, Sinai University - Kantara Branch, Ismailia 41636, Egypt
Abstract
Ficus sprageuana, which is cultivated in Egypt, has a probable cytotoxic potential; however, limited studies have been conducted to explore this aspect. The isolation of the newly identified compound, in conjunction with three C-glycoside compounds, was executed utilizing a VLC chromatographic technique, followed by several silica gel column purifications and final refinement through gel permeation. The elucidation of the structures of the isolated compounds, namely spragueanone, isovitexin, orientin, and isoorientin, was confirmed through 1D-NMR, 2D-NMR, mass spectrometry, UV, and IR spectral analysis. The in silico and in vitro investigations collectively substantiate the cytotoxic potential of the newly isolated and characterized compound spragueanone. A target fishing approach was employed for the identification of an optimal target for molecular docking assessment. The outcomes of the target fishing indicated Mitogen-activated protein kinase as the most suitable target. The molecular docking results validated a moderate in vitro cytotoxicity activity against colon carcinoma (HCT-116 cell lines), with an IC50 value of 4.93µg/ml, in comparison to the standard Vinblastine, which exhibited an IC50 value of 2.38µg/ml, while the most favorable docking score was recorded at -9.141. In conclusion of the study it can be posited with considerable confidence that spragueanone represents an exceptionally promising and viable scaffold that has significant potential for the development of novel derivatives specifically aimed at combating colon cancer effectively.
Keywords
Ficus sprageuana; 1D & 2D NMR; Cytotoxicity; Docking; Target fishing
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