مسار بولونيا
EN

مروه عبد الامير حسن محمد الشبر

السنة عنوان البحث نشر البحث
2026 Molecular Docking Analysis of Diospyros Tortuosa Phytochemicals Targeting Tyrosyl-tRNA Synthetase in Fish Pathogens Egyptian Journal of Aquatic Biology and Fisheries
TyrRS is an important antimicrobial target in waterborne pathogens, and natural inhibitors applicable to aquaculture have not been studied extensively. In this research, a structure-based molecular docking method was used to determine the potential of phytochemicals of D. tortuosa in the inhibition of TyrRS, a protein implicated in bacterial infection that can cause illness in fishes. Docking simulations were conducted with AutoDock 4.2 and AutoDock Vina, and the detailed analysis of protein-ligand interactions was conducted with BIOVIA Discovery Studio. The outcome of docking showed that the interaction patterns and binding affinities of the screened compounds were variable. The pyrimido compound was identified as the most promising ligand, with the highest binding affinity (-9.0 kcal/mol) and a stable complex due to a strong electrostatic salt bridge with Asp40 (2.81 Å) and several hydrogen bonds with important residues (Tyr36, Gly38, Tyr170, and Asp177) and hydrophobic interactions with Leu70. The affinity of octadecanoic acid was relatively high (-8.0 kcal/mol), which was mainly due to the extensive hydrophobic interactions with such residues as Ala39, Pro53, Leu70, and Val224, with the assistance of hydrogen-bonding with Lys84 and Asp195. Conversely, benzene-dicarboxylic acid derivatives demonstrated intermediate binding with the help of the electrostatic and hydrogen-bonding interactions, whereas less-affinity compounds (-7.2 to -6.5 kcal/mol) had fewer stabilizing contacts and no strong electrostatic anchoring. These findings provide a molecular basis for developing plant-based therapeutics to enhance fish health management, curb antimicrobial resistance, and support sustainable aquaculture. More in vitro and in vivo testing in aquatic systems is advised to prove their effectiveness and safety.