title: Cocculus hirsutus: Molecular Docking to Identify Suitable Targets for Hepatocellular Carcinoma by In silico Technique.
abstract: 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.
  
  
  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.
  
  
  CONCLUSIONS
  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.
  
  
  CONCLUSIONS
  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.
authors: Department of Pharmacognosy, PSG College of Pharmacy, Peelamedu, Coimbatore, Tamil Nadu, India.
authors: B Samuel
authors: BS
authors: Thavamani
authors: Department of Pharmacognosy, Malik Deenar College of Pharmacy, Kasargod, Kerala, India.
authors: Molly
authors: M
authors: Mathew
authors: Department of Phytopharmacy and Phytomedicine, JSS College of Pharmacy (JSS University, Mysore), Ooty, Tamil Nadu, India.
authors: S P
authors: SP
authors: Dhanabal
keywords: Cocculus hirsutus; hepatocellular carcinoma; molecular docking; phytoconstituents