IN SILICO ANALYSIS OF HEAVY METAL ACCUMULATION AND BINDING AFFINITY IN POPULUS DELTOIDES: IMPLICATIONS FOR PHYTOREMEDIATION ENHANCEMENT

Abstract

Heavy metal contamination in soil and water is a major hazard for the environment and public health. The study used an in-silico method to determine the potential of Populus deltoides, a fast-growing and metal-tolerant plant species for phytoremediation of soil and water contaminated by heavy metals. 93 metal-uptake related genes from several hyperaccumulating species were identified in an integrative in silico way by literature mining. Homologous genes in Populus deltoides were deduced through Blast analysis, followed by protein structural prediction using AlphaFold and SWISS-MODEL 3D algorithms. Using PyRx to dock CdCl₂, ZnCl₂, MnS, and CdS at the molecular level was done in order to determine whether there existed high-affinity binding sites for heavy metal chelates. Altogether, we detected at least three distinct lead-interacting complexes comprising two or more different cherry proteins. At the very least, these interactions argue that the Populus deltoides proteins do indeed possess powerful metal binding capabilities, making them an excellent candidate for phytoremediation. Combining plant breeding with genetic engineering, this study not only reveals the genetic and molecular basis of heavy metal detoxification in populus deltoides but also offers new theoretical tools for improving phytoremediation efforts. We anticipate that the results of this study will facilitate the subsequent development of genetically enhanced plant lines for effective environmental remediation.