Computer-aided drug screening of anti-Neobenedenia melleni drugs based on annexin B1 in farmed pearl grouper
Monogenean capsalids of the genus Neobenedenia are widespread parasites of wild and farmed marine fish, and represent a great threat to the mariculture of grouper in China. Fishery drug development to screen and find effective compounds to control and prevent the disease is urgent needed, considering the vast production of grouper in China (294 ktons in 2025). Annexins have been discovered in…
Monogenean parasites, specifically the Neobenedenia genus, pose a significant threat to farmed marine fish, particularly grouper in China, where over 294,000 tons are produced annually. Researchers aim to develop effective drugs to combat these parasites, focusing on unique annexin B1 proteins found in Neobenedenia. Using computer-aided drug discovery, scientists screened a database of 1.45 million small molecules against the 3D modeled annexin B1, identifying abamectin as the most effective compound against Neobenedenia after molecular docking.
Abamectin demonstrated strong anti-parasitic activity at a low concentration of 0.16 mg/L and low toxicity to host grouper, with a 24-hour exposure reducing the parasitic load. Molecular dynamics simulations revealed that the interaction between annexin B1 and abamectin is primarily driven by hydrophobic contacts and water bridges, specifically between residues TYR-210, GLU-214, GLU-244, and SER-247.
These findings pave the way for further optimization of abamectin as an anti-parasitic drug for grouper.
Written by urgent.news from bioRxiv's reporting — not their text. Machine-written — may contain errors; check the original before relying on it.
