Volume 5 Number 6 (Nov. 2015)
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IJBBB 2015 Vol.5(6): 321-328 ISSN: 2010-3638
doi: 10.17706/ijbbb.2015.5.6.321-328

Computational Study Enlightens the Structural Role and Molecular Mechanism of Marine Algal Compound Fucoidan against Hepatocellular Carcinoma Markers

Ramachandran Vijayan, Naidu Subbarao, Natesan Manoharan
Abstract—Hepatocellular carcinoma (HCC) is reported to be the major death causing cancers in the world. In the market, several drugs and synthetic compound are able to block HCC in humans. Fucoidan is a marine sponge derived compound with less or no side effects has been increasingly considered as a potential inhibitor of CDK2/CDK4 dependent kinase. In our study, an attempt has been made to effectively design new drugs without any significant side effects against aflatoxin induced HCC. Therefore, we have docked with cancer inducing five proteins into fascaplysin. Our findings showed that among the five proteins, the best docking score of ProstaglandinH2 synthase is 57.973, Crystal structure of human cytochrome P450 3A4 is 54.32 and Crystal Structure of Human Microsomal P450 1A2 is 45.91. This binding affinity of fucoidan might be capable of inhibiting the aflatoxin induced hepatocellular carcinoma. Hydrogen bonding, electrostatic and Vanderwaals stabilizes the fucoidan and target protein interactions as predicted by Discover Studio. Our results strongly prove that fucoidan act as potential inhibitor against aflatoxin induced hepatocellular carcinoma. Further, this fucoidan compound will be tested for biochemical assays in vitro and in vivo.

Index Terms—Sea weed, marine sponges, fucoidan, hepatocellular carcinoma, molecular docking.

The authors are with the Centre for Computational Biology and Bioinformatics, School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
Ramachandran Vijayan is also with the Department of Marine Science, Bharathidasan University, Tiruchirapalli, 620024, India.

Cite: Ramachandran Vijayan, Naidu Subbarao, Natesan Manoharan, "Computational Study Enlightens the Structural Role and Molecular Mechanism of Marine Algal Compound Fucoidan against Hepatocellular Carcinoma Markers," International Journal of Bioscience, Biochemistry and Bioinformatics vol. 5, no. 6, pp. 321-328, 2015.

General Information

ISSN: 2010-3638
Frequency: Bimonthly (2011-2015); Quarterly (Since 2016)
DOI: 10.17706/IJBBB
Editor-in-Chief: Prof. Ebtisam Heikal 
Abstracting/ Indexing: Electronic Journals Library, Chemical Abstracts Services (CAS), Engineering & Technology Digital Library, Google Scholar, and ProQuest.
E-mail: ijbbb@iap.org
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