A new perspective to improve the treatment of Lianhuaqingwen on COVID-19 and prevent the environmental health risk of medication

• Published in: Environmental science and pollution research international Vol. 29; no. 49; pp. 74208 - 74224
• Main Authors: Gu, Wenwen, Zhao, Yuanyuan, Yang, Luze, Du, Meijin, Li, Qing, Ren, Zhixing, Li, Xixi
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.10.2022; Springer Nature B.V
• Subjects: Aquatic Pollution; Ascorbic acid; Atmospheric Protection/Air Quality Control/Air Pollution; Carotene; Chinese medicine; Coronaviruses; COVID-19; Drugs; Earth and Environmental Science; Ecotoxicology; Effectiveness; Environment; Environmental Chemistry; Environmental Health; Environmental science; Health risk assessment; Health risks; Herbal medicine; Lactalbumin; Lactoglobulin; Molecular dynamics; Performance evaluation; Pharmacodynamics; Pharmacokinetics; Pharmacology; Research Article; Structure-activity relationships; Therapeutic targets; Traditional Chinese medicine; Viral diseases; Vitamin A; Vitamin E; Waste Water Technology; Water Management; Water Pollution Control; β-Lactoglobulin; COVID-19; Multi-order interaction mechanism; Lianhuaqingwen; Dietary scheme; Risk assessment
• ISSN: 0944-1344; 1614-7499
• DOI: 10.1007/s11356-022-21125-w

Lianhuaqingwen (LH), one traditional Chinese medicine (TCM), has been used to treat the coronavirus disease 2019 (COVID-19), but its ecotoxicity with potential human health security has not been well investigated. To overcome such adverse effects and improve its medication efficacy, an intelligent multi-method integrated dietary scheme, screening, and performance evaluation approach was developed. Thirteen LH compounds were selected, and the main protease (Mpro) was used as the potential drug target. Resulted information showed that the more compounds of LH added, the higher medication efficacy obtained using multi-method integrated screening system, expert consultation method, and molecular dynamics simulation. Pharmacodynamic mechanism analysis showed that low total energy and polar surface area of LH active compound (i.e., β-sitosterol) will contribute to the best therapeutic effect on COVID-19 using quantitative structure-activity relationships (QSAR) and sensitivity models. Additionally, when mild COVID-19 patients take LH with the optimum dietary scheme (i.e., β-lactoglobulin, α-lactalbumin, vitamin A, vitamin B, vitamin C, carotene, and vitamin E), the medication efficacy were significantly improved (23.58%). Pharmacokinetics and toxicokinetics results showed that LH had certain human health risks and ecotoxicity. This study revealed the multi-compound interaction mechanism of LH treatment on COVID-19, and provided theoretical guidance for improving therapeutic effect, evaluating TCM safety, and preventing human health risk. Graphical abstract