Study of acyl substitution on docking properties of substituted dihydrogercetines as anti-inflammatory agents

Abstract

Pharmacological activity for new virtual substituted dihydrogercetines (DH 1-20) was predicted by the computer program PASS. The results which we obtained that all compounds were able to be good anti-inflammatory agent (Pa > 0.6) , but the most prospective are several of them. Also anti-inflammatory activity for them was simulated and compared with each other by docking studies with protein 1TD7 residues of phospholipaza enzyme (Scigress Explorer 7.7). The range consensus scoring values is between -7,9 and -6,7, while the result for mefenamic acid (as a standard NSAID) is -7,6. The substituted dihydrogercetine having 3, 3′ acyl substituents (DH 4) has greatest activity, which surpasses mefenamic acid. The results which had been obtained using both programs showed that for all compounds is possible potential anti-inflammatory activity for acyl substituted dihydrogercetines. Thus it would be better to synthesize these substances and to check anti-inflammatory activity in vivo.