also confirm the inhibition activity of tetrahydropalmatine (from Jabung) toward
cancerous cell lines HCT-116, MCF-7, and A-549 with an IC50 of 17, 10.5, and
27 lg/ml, respectively.
6.3 With Diabetic Target
Aldose reductase (ALR2) is one of the key enzymes involved in the pathogenesis of
many diabetic complications [193, 194]. ALR2 catalyzes rate-limiting step of
polyol pathway of glucose metabolism [195, 196]. Multistage filtering approach
was employed to filter 16,000 compounds to 300 compounds. Two compounds
(ZINC00754341 and ZINC00754234) bind with the hydrophobic pocket (specificity pocket) and also with the catalytic residues (Fig. 5a, b).
6.4 Toward Dengue Virus
Dengue is one of the life-threatening diseases. The NS2B/NS3 protease (PDB ID:
2FOM, 2M9P) is a crucial component in the replication cycle of the virus. The
ligands undertaken for the modeling studies range from compounds belonging to
plants such as Neem (Azadirachta indica), Bael (Aegle marmelos), Murraya koenigii, Heliopsis scabra, Taiwania cryptomerioides, Calophyllum, and also peptides
from edible fishes and crab. Some of the phytochemicals from the above herbs bind
well with the active site [197, 198]. Fatty acids isolated from the leaves of Carica
papaya showed good binding at the active site [199]. The peptides GHMS and
SMHG isolated from marine edible fishes and two compounds taken from FooDB
Fig. 4 a Tetrahydropalmatine, b decahydro-6-(iminomethyl)-4a-methylnaphthalen-2-ol
Structure-Based Drug Design…
293
cancerous cell lines HCT-116, MCF-7, and A-549 with an IC50 of 17, 10.5, and
27 lg/ml, respectively.
6.3 With Diabetic Target
Aldose reductase (ALR2) is one of the key enzymes involved in the pathogenesis of
many diabetic complications [193, 194]. ALR2 catalyzes rate-limiting step of
polyol pathway of glucose metabolism [195, 196]. Multistage filtering approach
was employed to filter 16,000 compounds to 300 compounds. Two compounds
(ZINC00754341 and ZINC00754234) bind with the hydrophobic pocket (specificity pocket) and also with the catalytic residues (Fig. 5a, b).
6.4 Toward Dengue Virus
Dengue is one of the life-threatening diseases. The NS2B/NS3 protease (PDB ID:
2FOM, 2M9P) is a crucial component in the replication cycle of the virus. The
ligands undertaken for the modeling studies range from compounds belonging to
plants such as Neem (Azadirachta indica), Bael (Aegle marmelos), Murraya koenigii, Heliopsis scabra, Taiwania cryptomerioides, Calophyllum, and also peptides
from edible fishes and crab. Some of the phytochemicals from the above herbs bind
well with the active site [197, 198]. Fatty acids isolated from the leaves of Carica
papaya showed good binding at the active site [199]. The peptides GHMS and
SMHG isolated from marine edible fishes and two compounds taken from FooDB
Fig. 4 a Tetrahydropalmatine, b decahydro-6-(iminomethyl)-4a-methylnaphthalen-2-ol
Structure-Based Drug Design…
293