Screening of HDAC8 inhibitors of N-alkylamides in Litsea plants based on molecular docking and pharmacophore model

Litsea is abundant in various biomolecules, which contribute to its medicinal properties. N-alkylamides exhibited potential anticancer activities alongside their known anti-inflammatory effects. In this study, seventeen N-alkylamides derived from Litsea were subjected to virtual screening utilizing a constructed pharmacophore model and molecular docking techniques. The findings revealed that fifteen N-alkylamides corresponded with the pharmacophore model. Upon integrating, the molecular docking results, two N-alkylamides, specifically compounds No. 10 and No. 11, demonstrated superior evaluation outcomes in both screening methods. The binding interactions of these two compounds with receptor proteins exhibited a high degree of similarity to the original ligand and the commercially available drug tubulin. These results indicate that the N-alkylamides possess potential HDAC8 inhibitory activity, with compounds 10 and 11 showing significant promise and warranting further investigation.