Table 3.

FDA approved drugs obtained from re-docking by Autodock.

Ligands	Binding energy (kcal/mol)	Predicted inhibitory constant (nM)	Amino acid involved in H-bond/polar contacts (with residue no.)	Amino acid residues within 4 Å of active site and involved in hydrophobic/Van der Waals interaction
Control
Sinefungin	−7.8	3120.05	Gly71, Asp130, Tyr132, Lys170	Tyr47, Gly73, Ser74, Asn99, Leu100, Met131, Asp133, Pro134, Phe149
Alkaloids based drugs
Dihydroergotamine	−9.3	279.49	Tyr47, Gly71, Lys170	Asn43, Gly73, Ser74, Asp75, Lys76, Pro80, Asp99, Leu100, Asn101, Asp130, Met131, Tyr132, Pro134, Glu203
Cardiac glycoside
Digitoxin	−9.1	162.91	Lys24, Tyr30, Tyr132 His174	Asn43, Gly71, Gly73, Ser74, Asp75, Asp99, Leu100, Asp130, Met131, Asp133, Pro134, Thr136, Phe149, Lys170, Glu173, Ser202, Glu203
Anticancer compounds
Irinotecan	−9.3	20.3	Tyr47, Ser200	Tyr30, Gly31, Asp32, Ser33, Met42, Asn43, Lys46, Gly71, Gly73, Ser74, Asp99, Leu100, Asp130, Met131, Tyr132, Lys170, Val197, Asn198, Ser201
Teniposide	−8.8	450.3	Asp99, Leu100, Asp130, Lys137, Glu203	Gly71, Gly73, Ser74, Asn101, Met131, Tyr132, Pro134, Lys170, Thr172