Version 1
: Received: 23 February 2022 / Approved: 24 February 2022 / Online: 24 February 2022 (08:35:30 CET)
How to cite:
Vélez, L.A.; Delgado, Y.; Ferrer-Acosta, Y.; Suárez-Arroyo, I.J.; Rodríguez, P.; Pérez, D. Theoretical Calculations and Analysis Method of the Physicochemical Properties of Phytochemicals to Predict Gastrointestinal Absorption. Preprints2022, 2022020305. https://doi.org/10.20944/preprints202202.0305.v1
Vélez, L.A.; Delgado, Y.; Ferrer-Acosta, Y.; Suárez-Arroyo, I.J.; Rodríguez, P.; Pérez, D. Theoretical Calculations and Analysis Method of the Physicochemical Properties of Phytochemicals to Predict Gastrointestinal Absorption. Preprints 2022, 2022020305. https://doi.org/10.20944/preprints202202.0305.v1
Vélez, L.A.; Delgado, Y.; Ferrer-Acosta, Y.; Suárez-Arroyo, I.J.; Rodríguez, P.; Pérez, D. Theoretical Calculations and Analysis Method of the Physicochemical Properties of Phytochemicals to Predict Gastrointestinal Absorption. Preprints2022, 2022020305. https://doi.org/10.20944/preprints202202.0305.v1
APA Style
Vélez, L.A., Delgado, Y., Ferrer-Acosta, Y., Suárez-Arroyo, I.J., Rodríguez, P., & Pérez, D. (2022). Theoretical Calculations and Analysis Method of the Physicochemical Properties of Phytochemicals to Predict Gastrointestinal Absorption. Preprints. https://doi.org/10.20944/preprints202202.0305.v1
Chicago/Turabian Style
Vélez, L.A., Priscilla Rodríguez and Daraishka Pérez. 2022 "Theoretical Calculations and Analysis Method of the Physicochemical Properties of Phytochemicals to Predict Gastrointestinal Absorption" Preprints. https://doi.org/10.20944/preprints202202.0305.v1
Abstract
The discovery of more bioactive compounds for non-invasive administration 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, but it is challenging to determine which components show high biomedical activity. However, based on the chemical structure of these active compounds, 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 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 provide a detailed methodology using web-based platforms to determine the physicochemical properties of five phytochemicals in the phytonutrients ginger, echinacea, and tobacco. Furthermore, we analyzed the calculated data and established a protocol based on the combination and integration of these rules, plus other extended parameter ranges, to reliably predict the GI absorption of natural compounds. The presented data and methodology can be beneficial for evaluating bioactive natural compounds as potential drug candidates and predicting their oral bioavailability in patients.
Biology and Life Sciences, Biochemistry and Molecular Biology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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