Mechanism of emergency phytoremediation technology based on a 3D-QSAR pharmacological model

• Published in: Frontiers in plant science Vol. 15; p. 1324144
• Main Authors: Li, Minghao, Wang, Siming, Sun, Shimei
• Format: Journal Article
• Language: English
• Published: Switzerland Frontiers Media S.A 26.08.2024
• Subjects: emergency phytoremediation techniques; molecular dynamics; phytodegradability; plant resistance; Plant Science; quantitative molecular surface analysis; sudden environmental pollution accidents; phytodegradability; sudden environmental pollution accidents; plant resistance; quantitative molecular surface analysis; molecular dynamics; emergency phytoremediation techniques
• ISSN: 1664-462X; 1664-462X
• DOI: 10.3389/fpls.2024.1324144

The ability of transgenic plants to respond to sudden environmental pollution accidents has become viable. Nonetheless, there is a dearth of research regarding the mechanism by which transgenic plants degrade organic pollutants. Hence, this study aimed to elucidate the process of organic pollutant degradation by plants, offering theoretical support for the application of transgenic plant emergency phytoremediation technology. In this investigation, we developed a 3D-QSAR pharmacophore model to represent the collective impact of plant resistance and phytodegradation. This was achieved by employing integrated effect values following treatment with a sine function approach. Moreover, we have undertaken an inaugural exploration of the coregulatory mechanism involved in plant resistance and pollutant degradation within plants. Additionally, we applied virtual molecular modification techniques for analysis and validation, striving for a more indepth understanding of the molecular-level enhancement mechanism related to the degradation of pollutants within plant organisms. The mechanism analysis results of the Hypo 1 pharmacophore model were verified, indicating that hydrophobic characteristics affect the resistance and degradation of PCBs in plants, significantly affecting the degradation effect of pollutants in plants.