S No Ligand Name MW (g/mol) Log P H-bond donor H-bondacceptor Molar refractivity 1 Andrographolide 350.4492 2.9 3 5 94.1 2 Neoandrographolide 480.598 1.17 4 8 124.83

Table 1: Characteristics of Ligands. *MW: Molecular weight.