|
Fig. 2 The selected diarylpentanoid analogues and derivatives with the highest and lowest binding energy against PfLDH (PDB ID: 1CET) from molecular docking studies. MAAC1 [(4-Amino-phenyl)-3-(2-fluoro-phenyl)-propenone; −6.7 kcal/mol], MAAC2 [(4-amino-phenyl)-3-(4-fluoro-phenyl)-propenone; −6.8 kcal/mol], MS33A [1,5-bis(2,3-dimethoxyphenyl)penta-1,4-dien-3-one; −5.8 kcal/mol], MS33C [1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one; −5.6 kcal/mol], MS33D [1,5-bis(2,6-dimethoxyphenyl)penta-1,4-dien-3-one; −5.5 kcal/mol], MS34C [1,5-bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one; −5.8 kcal/mol], MS40B [1,5-bis(3-chlorophenyl)penta-1,4-dien-3-one; −5.9 kcal/mol], MS47 [2,6-bis(2-chlorobenzylidene)cyclohexanone; −6.7 kcal/mol], MS69 [2,6-bis(2,3-dimethoxybenzylidene)cyclohexanone; −4.0 kcal/mol], MS72A [2,6-bis(2,3,4-trimethoxy-benzylidene)cyclohexanone; −0.7 kcal/mol], MS72C [2,6-bis(3,4,5-trimethoxybenzylidene)cyclohexanone; −0.1 kcal/mol], MS78 [2,5-bis(2-fluorobenzylidene)cyclopentanone; −7.2 kcal/mol], MS79 [2,5-bis(3-fluorobenzylidene)cyclopentanone; −6.8 kcal/mol], MS87 [2,5-bis(3,4,5-trimethoxybenzylidene)cyclopentanone; −5.2 kcal/mol].