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.

Department of Chemical and Product Safety German Federal Institute of Risk Assessment Maxdohrnstrasse 8 10 10589 Berlin Germany

Department of Chemical Engineering University of Chemistry and Technology Prague Technicka 3 Prague 6 Dejvice 166 28 Czech Republic

Department of Chemistry Amrit Campus Institute of Science and Technology Tribhuvan University Lainchaur Kathmandu 44600 Nepal

Department of Chemistry University of Milan Via Golgi 19 20133 Milan Italy

Department of Microbiology Central University of Rajasthan NH 8 Bandar Sindri Dist Ajmer 305817 Rajasthan India

Department of Physical Chemistry University of Chemistry and Technology Prague Technicka 5 Prague 6 Dejvice 166 28 Czech Republic

Faculty of Informatics Otto von Guericke University Magdeburg 39106 Germany

Institute of Chemical Industries Researches National Research Centre Dokki Cairo 12622 Egypt

Opentrons Labworks Inc Brooklyn NY 11201 the United States of America

Rutgers School of Public Health 683 Hoes Lane West Piscataway NJ 08854 the United States of America

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