Asthma is a chronic obstructive pulmonary disease, affecting approximately 300 million people worldwide. Current therapies present disadvantages like side effects and high cost. Alternatively, herbal plants have been used for decades as focal medicine to cure asthma. The goal of this research was to make use of molinspiration and pkCSM in silico tools to determine the drug-likeness of nine phytochemicals (Mangiferonic acid, Withaferin A, Stigmasterol, 6-Shogaol, Rosmarinic acid, Glycyrrhizin, Alphitolic acid, Oleanic acid, and Kalambroside A) present in nine distinct herbal plants. These phytochemicals have reported anti-asthmatic properties. Currently, available fluticasone propionate drug was used as the positive control. Molinspiration findings showed that except for glycyrrhizin and Kamabroside A, all other phytochemicals obeyed Lipinski’s and Verber’s rules. Furthermore, all phytochemicals except glycyrrhizin and Kalambroside A exhibited considerable bioactivity for nuclear receptors (NRs) with bioactivity scores ranging from 0.20 to 0.96. The pkCSM results indicated that mangiferonic acid, withaferin A, 6-shogaol, and stigmasterol exhibit high intestinal absorption (>80%), high Caco-2 permeability (log Papp > 0.90 x 10-6 cm/s), high lethal dose (LD50 = 2.081 to 3.201 mol/kg), non-mutagenicity, and non-hepatotoxicity. Furthermore, these phytochemicals were non-inhibitors of cytochrome P450 enzymes. In conclusion, mangiferonic acid abundantly available in Pericampylus glaucus is regarded as the best phytochemical that can be developed into a drug against asthma. Since it had good bioavailability, considerable bioactivity towards NRs, and higher LD50 than the control drug. However, further wet-lab experiments need to be carried out to develop mangiferonic acid as a potent anti-asthmatic drug.
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In Silico Comparison of Drug-likeness of Phytochemicals from Nine Herbal Plants against Asthma
Published: 14 November 2022 by MDPI in The 26th International Electronic Conference on Synthetic Organic Chemistry session Bioorganic, Medicinal and Natural Products Chemistry
Keywords: Asthma; drug-likeness; phytochemicals; mangiferonic acid