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Technical Note

Theoretical Prediction of Gastrointestinal Absorption of Phytochemicals

by
Luis A. Vélez
1,
Yamixa Delgado
1,*,
Yancy Ferrer-Acosta
2,
Ivette J. Suárez-Arroyo
2,
Priscilla Rodríguez
1 and
Daraishka Pérez
1
1
Department of Biochemistry and Pharmacology, San Juan Bautista School of Medicine, Urb. Turabo Gardens PR-172, Caguas, PR 00726, USA
2
School of Medicine, Universidad Central del Caribe, Ave. Laurel 100, Sta. Juanita, Bayamón, PR 00960, USA
*
Author to whom correspondence should be addressed.
Int. J. Plant Biol. 2022, 13(2), 163-179; https://doi.org/10.3390/ijpb13020016
Submission received: 27 May 2022 / Revised: 10 June 2022 / Accepted: 15 June 2022 / Published: 17 June 2022

Abstract

The discovery of bioactive compounds for non-invasive therapy has been the goal of research groups focused on pharmacotherapy. Phytonutrients have always been attractive for researchers because they are a significant source of bioactive phytochemicals. Still, it is challenging to determine which components show high biomedical activity and bioavailability after administration. However, based on the chemical structure of these phytochemicals, their physicochemical properties can be calculated to predict the probability of gastrointestinal (GI) absorption after oral administration. Indeed, different researchers have proposed several rules (e.g., Lipinski’s, Veber’s, Ghose’s, and Muegge’s rules) to attain these predictions, but only for synthetic compounds. Most phytochemicals do not fully comply with these rules even though they show high bioactivity and high GI absorption experimentally. Here, we propose a detailed methodology using scientifically validated web-based platforms to determine the physicochemical properties of five phytochemicals found in ginger, echinacea, and tobacco. Furthermore, we analyzed the calculated data and established a protocol based on the integration of these classical rules, plus other extended parameters, that we called the Phytochemical Rule, to obtain a more reliable prediction of the GI absorption of natural compounds. This methodology can help evaluate bioactive phytochemicals as potential drug candidates and predict their oral bioavailability in patients.
Keywords: physicochemical properties; gastrointestinal absorption; Lipinski’s rules; Veber’s rules; Ghose’s rules; Muegge’s rules; phytochemicals physicochemical properties; gastrointestinal absorption; Lipinski’s rules; Veber’s rules; Ghose’s rules; Muegge’s rules; phytochemicals

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MDPI and ACS Style

Vélez, L.A.; Delgado, Y.; Ferrer-Acosta, Y.; Suárez-Arroyo, I.J.; Rodríguez, P.; Pérez, D. Theoretical Prediction of Gastrointestinal Absorption of Phytochemicals. Int. J. Plant Biol. 2022, 13, 163-179. https://doi.org/10.3390/ijpb13020016

AMA Style

Vélez LA, Delgado Y, Ferrer-Acosta Y, Suárez-Arroyo IJ, Rodríguez P, Pérez D. Theoretical Prediction of Gastrointestinal Absorption of Phytochemicals. International Journal of Plant Biology. 2022; 13(2):163-179. https://doi.org/10.3390/ijpb13020016

Chicago/Turabian Style

Vélez, Luis A., Yamixa Delgado, Yancy Ferrer-Acosta, Ivette J. Suárez-Arroyo, Priscilla Rodríguez, and Daraishka Pérez. 2022. "Theoretical Prediction of Gastrointestinal Absorption of Phytochemicals" International Journal of Plant Biology 13, no. 2: 163-179. https://doi.org/10.3390/ijpb13020016

APA Style

Vélez, L. A., Delgado, Y., Ferrer-Acosta, Y., Suárez-Arroyo, I. J., Rodríguez, P., & Pérez, D. (2022). Theoretical Prediction of Gastrointestinal Absorption of Phytochemicals. International Journal of Plant Biology, 13(2), 163-179. https://doi.org/10.3390/ijpb13020016

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