Herbal concoction Unveiled: A computational analysis of phytochemicals' pharmacokinetic and toxicological profiles using novel approach methodologies (NAMs)

Mansi Rai; Ajay Vikram Singh; Namuna Paudel; Anurag Kanase; Ermelinda Falletta; Pranali Kerkar; Jan Heyda; Reham F Barghash; Shubham Pratap Singh; Miroslav Soos

doi:10.1016/j.crtox.2023.100118

Herbal concoction Unveiled: A computational analysis of phytochemicals' pharmacokinetic and toxicological profiles using novel approach methodologies (NAMs)

Curr Res Toxicol. 2023 Aug 12:5:100118. doi: 10.1016/j.crtox.2023.100118. eCollection 2023.

Authors

Affiliations

¹ Department of Microbiology, Central University of Rajasthan NH-8, Bandar Sindri, Dist-Ajmer-305817, Rajasthan, India.
² Department of Chemical and Product Safety, German Federal Institute of Risk Assessment (BfR), Maxdohrnstrasse 8-10, 10589 Berlin, Germany.
³ Department of Chemistry, Amrit Campus, Institute of Science and Technology, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal.
⁴ Opentrons Labworks Inc., Brooklyn, NY 11201, the United States of America.
⁵ Department of Chemistry, University of Milan, Via Golgi 19, 20133 Milan, Italy.
⁶ Rutgers School of Public Health, 683 Hoes Lane West Piscataway, NJ 08854, the United States of America.
⁷ Department of Physical Chemistry, University of Chemistry and Technology Prague, Technicka 5, Prague 6 Dejvice, 166 28, Czech Republic.
⁸ Institute of Chemical Industries Researches, National Research Centre, Dokki, Cairo 12622, Egypt.
⁹ Faculty of Informatics, Otto von Guericke University, Magdeburg 39106, Germany.
¹⁰ Department of Chemical Engineering, University of Chemistry and Technology Prague, Technicka 3, Prague 6 Dejvice, 166 28, Czech Republic.

Abstract

Herbal medications have an extensive history of use in treating various diseases, attributed to their perceived efficacy and safety. Traditional medicine practitioners and contemporary healthcare providers have shown particular interest in herbal syrups, especially for respiratory illnesses associated with the SARS-CoV-2 virus. However, the current understanding of the pharmacokinetic and toxicological properties of phytochemicals in these herbal mixtures is limited. This study presents a comprehensive computational analysis utilizing novel approach methodologies (NAMs) to investigate the pharmacokinetic and toxicological profiles of phytochemicals in herbal syrup, leveraging in-silico techniques and prediction tools such as PubChem, SwissADME, and Molsoft's database. Although molecular dynamics, docking, and broader system-wide analyses were not considered, future studies hold potential for further investigation in these areas. By combining drug-likeness with molecular simulation, researchers identify diverse phytochemicals suitable for complex medication development examining their pharmacokinetic-toxicological profiles in phytopharmaceutical syrup. The study focuses on herbal solutions for respiratory infections, with the goal of adding to the pool of all-natural treatments for such ailments. This research has the potential to revolutionize environmental and alternative medicine by leveraging in-silico models and innovative analytical techniques to identify novel phytochemicals with enhanced therapeutic benefits and explore network-based and systems biology approaches for a deeper understanding of their interactions with biological systems. Overall, our study offers valuable insights into the computational analysis of the pharmacokinetic and toxicological profiles of herbal concoction. This paves the way for advancements in environmental and alternative medicine. However, we acknowledge the need for future studies to address the aforementioned topics that were not adequately covered in this research.

Keywords: ADME/Tox Profiling; Drug-Likeness; In-silico Analysis; Pharmacokinetics; Phytochemicals; Toxicology.