فهرست نشریات علمی دسترسی آزاد ایران

African swine fever (ASF) is a deadly and contagious pig disease caused by ASF virus (ASFV). Currently, there are no widely available vaccines or drugs for treating ASF. Its threats to the economy, food security, and public health necessitate an urgent need for novel, safe, and effective therapeutic agents to combat ASFV. This study explored the inhibitory potential of red algae-derived compounds against ASFV pS273R, which is vital for the maturation of core-shell polyproteins. The curated red algal compounds were first subjected to ADMET analysis and their interactions with pS273R were evaluated using consensus docking. The stability and spontaneity of the formed ligand-protein complexes formed under porcine physiological conditions were assessed using molecular dynamics simulations and binding free energy calculations. Finally, off-target docking was employed to determine the interactions between the top compounds and unintended host proteins. Three promising compounds demonstrated stable and spontaneous binding to cysteine protease pS273R, suggesting their potential for inhibiting ASFV. Two of these compounds, methyl 4-[(2,3-dibromo-4,5-dihydroxyphenyl)methylcarbamoylamino]butanoate and 3-bromo-5-hydroxy-4-methoxyphenyl)acetamide, were derived from Rhodomela confervoides, while odonthadione was derived from Odonthalia corymbifera. These findings highlight red algae as a valuable source for developing future anti-ASFV drugs and potential feed supplements, warranting further in vitro and in vivo evaluation of these identified compounds.