Background:Protein–ligand interaction plays a major role in identification of the possible mechanism
by which a ligand can bind with the target and exerts the pharmacological action.Objective:The aim is to identify the best candidate of Cocculus hirsutus which binds with the hepatocellular carcinoma (HCC) targets by docking studies.Materials and Methods:The reported phytoconstituents such as coclaurine, hirsutine, cohirsine, cohirsinine,
lirioresinol, cohirsitinine, haiderine, jamtinine, isotrilobine, shaheenine, jamtine,
and cocsoline present in the plant, C. hirsutus were docked with the HCC targets such as Aurora kinase, c-Kit, fibroblast growth
factor, nuclear factor kappa B (NF-kB), B-cell lymphoma-extra large, and vascular
endothelial growth factor (VEGF) using in silico technique with the software Grid-Based Ligand Docking with Energies.Results:Haiderine, shaheenine, and coclaurine had good interaction with Aurora kinase with
the glide score and glide energy of − 7.632, −7.620, −7.464; and − 56.536, −55.203,
−52,822, respectively. Coclaurine, lirioresinol, and haiderine possess good binding
with c-Kit with the glide score and glide energy of − 8.572, −6.640, −6.478; and −
56.527, −57.138, −20,522, respectively. Lirioresinol, hirsutine, and coclaurine exhibit
good binding with c-Kit with the glide score and glide energy of − 5.702, −5.694,
−5.678; and − 48.666, −35.778, −41,673, respectively. Similarly, coclaurine, haiderine,
and hisutine had good interaction with NF-kB. Haiderine, jamtinine, and coclaurine
had good binding with VEGF receptors (VEGFR) and coclaurine, lirioresinol, and haiderine
exhibit good bonding with VEGFR.Conclusion:Coclaurine, haiderine, and lirioresinol exibited good hydrogen bonding interactions
and binding energy with the select targets. Hence, these compounds have to be taken
up for experimental work against hepatocellular carcinoma.SUMMARY
Compounds of interest showed good interaction and binding with the selected targets.
Hence these compounds has to be explored further to study their anticancer potentials.
Abbreviations used: HCC: Hepatocellular Carcinoma, Bcl-xL: B-cell lymphoma-extra large, FGF: Fibroblast
Growth Factor, VEGF: Vascular Endothelial Growth Factor, DLA: Dalton's Lymphoma Ascites.