In Silico Investigation of Phytochemicals from Djiboutian Plants Targeting Sulfate and Phosphate Transporters Involved in Dichromate Uptake

Background/Objectives: Chromium contamination represents a major environmental challenge due to its detrimental effects on plant growth and agricultural productivity. Since dichromate uptake in plants occurs mainly through sulfate and phosphate transporters, identifying natural compounds capable of competitively inhibiting these transport pathways may provide an eco-friendly strategy for reducing chromium accumulation. This study aimed to investigate the inhibitory potential of phytochemicals from Djiboutian medicinal plants against sulfate and phosphate transporters using an integrated computational approach. Methods: 49 phytochemicals identified by GC–MS from ten Djiboutian medicinal plants were screened against the sulfate transporter (7LHV) and phosphate transporter (7SP5) using molecular docking. Binding interactions were compared with sulfate, phosphate, and dichromate ions to evaluate potential competitive inhibition. The most promising compounds were further assessed through ADMET prediction and 100 ns molecular dynamics simulations to evaluate their pharmacokinetic properties and complex stability. Results: Molecular docking revealed binding energies ranging from −7.04 to −2.91 kcal/mol for 7LHV and from −6.50 to −0.62 kcal/mol for 7SP5, indicating variable binding affinities among the screened phytochemicals. Several compounds exhibited favorable interactions with key amino acid residues involved in anion transport, suggesting their potential to compete with dichromate uptake. ADMET analysis identified multiple compounds with favorable toxicity and drug-likeness profiles. Among them, cyclohexanepropanoic acid from Aloe djiboutiensis demonstrated the strongest binding affinity toward both transporters. Molecular dynamics simulations confirmed the structural stability of the protein–ligand complexes throughout the 100 ns simulation. Conclusions: This study identifies naturally occurring phytochemicals, particularly cyclohexanepropanoic acid, as promising competitive inhibitors of dichromate transport in plants. These findings provide a theoretical foundation for developing sustainable phytochemical-based strategies to mitigate chromium accumulation in crops and support future experimental validation.