Page 95 - IMO-2-2

Innovative Medicines & Omics Femtomolar inhibition of pseudoeriocitrin

A B

Figure 11. Potential interactions between pseudoeriocitrin and Caenorhabditis elegans Glucose transporter 1 (CeGLUT1). (A) 3D representation of
pseudoeriocitrin is represented by the turquoise ball-and-stick model, interacting residues by the thin stick model, and protein by the powdery pink strip
ribbon model. (B) 2D representation of pseudoeriocitrin and CeGLUT1 interactions.

A B

Figure 12. Potential interactions between pseudoeriocitrin and Syphacia obvelata cytochrome c oxidase 1 (SoCOX1). (A) Pseudoeriocitrin is represented by
yellow balls and sticks, interacting residues are represented by thin purple sticks, dashed lines represent the interactions, and the secondary structure of the
protein is represented by a cream-colored strip ribbon model. (B) The 2D representation of the model clearly shows the abnormal structure of pseudoeriocitrin.
Notes: Dark green short-distance dashed lines represent hydrogen bonding; Light green long-distance dashed lines represent polar interactions; Pink
dashed lines represent π-alkyl bonding; Purple color dashed line represents the π-sigma bond.

Table 1. Docking results of eriocitrin and pseudoeriocitrin (∆G values [kcal/mol])
Molecule 1OJ0 2H4T 4YSX 6VAX SoCOX1 SoCOX2 6E7C Ev Tub CeGLUT1 2FW3
Eriocitrin +15.60 −8.43 −6.62 −12.87 −5.92 −3.92 +72.30 +104.90 −6.61 −9.72
PE (in first docking) −3.21 −18.83 −13.84 −12.30 - −8.70 +169.70 +118.60 −8.62 −12.17
PE (in second docking) +3.67 −18.09 −12.67 −18.45 −16.93 −11.22 +49.10 +52.50 −17.18 −19.73
Notes: 1OJ0 represents Haemonchus contortus β-tubulin; 2FW3 represents rat carnitine o-palmitoyltransferase in complex with antidiabetic drug
ST1326; 2H4T represents rat carnitine o-palmitoyltransferase bound with dodecane; 4YSX represents Ascaris suum fumarate reductase; 6E7C
represents human β-tubulin; 6VAX represents human fumarate reductase.
Abbreviations: CeGLUT1: Caenorhabditis elegans Glucose transporter 1; EvTub: Enterobius vermicularis β-tubulin; PE: Pseudoeriocitrin;
SoCOX1: Syphacia obvelata cytochrome c oxidase 1; SoCOX2: Syphacia obvelata cytochrome c oxidase 2.

potentially through radical scavenging and modulation of nematodes. Rat CPT inhibitors have been effectively used
the immune system. in eliminating O. lienalis. Pseudoeriocitrin inhibits CPT
14
The anthelmintic drug target, rat CPT, serves as a irreversibly, but not covalently. Therefore, this inhibition,
chokepoint enzyme in developing new anthelmintic drugs which occurs at the femtomolar level, does not have a
because its substrate indirectly affects the survival of permanent effect on the host organism.

Volume 2 Issue 2 (2025) 89 doi: 10.36922/imo.6026