Table 2 Interaction profile of LPKC with natural compounds
Type of Interaction | Withaferin A (before MD) | Withaferin A (after MD) | Withanone (before MD) | Withanone (after MD) |
|---|---|---|---|---|
H-bonds | Thr62, Ala63, Glu79, Asn128 | Ala63 | Ala63, Glu79 | Glu79 |
Hydrophobic | Arg17, Leu53, Leu64, Met78, Ala81, Thr131, Cys139 | Leu54, Thr62, Met78, Glu79, Ala81, Gln85, Thr131, Ala133, Cys139, Asp140 | Arg17, Gln19, Glu39, Leu53, Thr62, Leu64, Met78, Ala81, | Gln19, Thr62, Met78, Ala81 |