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Cocculus hirsutus: Molecular Docking to Identify Suitable Targets for Hepatocellular Carcinoma by In silico Technique

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      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.


      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.


      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.


      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.


      • 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.

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            Author and article information

            Department of Pharmacognosy, PSG College of Pharmacy, Peelamedu, Coimbatore, Tamil Nadu, India
            [1 ]Department of Pharmacognosy, Malik Deenar College of Pharmacy, Kasargod, Kerala, India
            [2 ]Department of Phytopharmacy and Phytomedicine, JSS College of Pharmacy (JSS University, Mysore), Ooty, Tamil Nadu, India
            Author notes
            Correspondence: Dr. B. Samuel Thavamani, Department of Pharmacognosy, PSG College of Pharmacy, Peelamedu, Coimbatore, Tamil Nadu, India. E-mail: samtmani78@
            Pharmacogn Mag
            Pharmacogn Mag
            Pharmacognosy Magazine
            Medknow Publications & Media Pvt Ltd (India )
            May 2016
            : 12
            : Suppl 3
            : S350-S352
            27563224 4971956 PM-12-350 10.4103/0973-1296.185769
            Copyright: © Pharmacognosy Magazine

            This is an open access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms.

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