Cocculus hirsutus: Molecular Docking to Identify Suitable Targets for Hepatocellular Carcinoma by In silico Technique
B. Samuel Thavamani1★, Molly Mathew2, S. P. Dhanabal3★ Corresponding author
- 1Department of Pharmacognosy, PSG College of Pharmacy, Peelamedu, Coimbatore, India.
- 2Department of Pharmacognosy, Malik Deenar College of Pharmacy, Kasargod, Kerala, India.
- 3Department of Phytopharmacy and Phytomedicine, JSS College of Pharmacy (JSS University, Mysore), Ooty, Tamil Nadu, India.
CORRESPONDENCE
B. Samuel Thavamani
Department of Pharmacognosy, PSG College of Pharmacy, Peelamedu, Coimbatore, India.
Received: 16-06-2015; Revised: 17-08-2015.
Volume 12, Issue 46S · pp. S350–S352 · PUBLISHED 7 July 2016 · DOI: 10.4103/0973-1296.185769
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. 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.
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Thavamani, B. S., Mathew, M., & Dhanabal, S. P. (2016). Cocculus hirsutus: Molecular Docking to Identify Suitable Targets for Hepatocellular Carcinoma by In silico Technique. Pharmacognosy Magazine, 12(46S), S350–S352. https://doi.org/10.4103/0973-1296.185769