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Computer Aided Screening, Docking and ADME Study of Mushroom Derived Compounds as Mdm2 Inhibitor, a Novel Approach

Borah, Debajit, Gogoi, Dhrubajyoti, Yadav, R. N. S.
National Academy science letters 2015 v.38 no.6 pp. 469-473
absorption, antineoplastic activity, binding sites, computers, cordycepin, excretion, hydrogen bonding, metabolism, mice, molecular models, mushrooms, neoplasms, screening, therapeutics, toxicity
Edible mushroom based compounds are novel source of anti-cancer compounds. Present investigation aims to study the molecular interaction of potential mushroom derived compounds for their anti-cancer activity. The current work reports twenty two potential mushroom compounds based on the Molecular Docking results with binding site of mouse double minute 2 (Mdm2) homolog receptor model, over expression of which inhibits the activity of p53 in most of the cancer cases. Compounds namely, hispidin (−82.625), lucidenic acid (−76.205) and cordycepin (−74.825) has been identified as novel inhibitors of Mdm2 receptor in terms of least docking scores and hydrogen bonding interaction with reference to chromenotriazolopyridine. Absorption, distribution, metabolism, excretion and toxicity results of these three compounds were found positive and optimal. Therefore, predicted mushroom derived compounds in the present study may be promising starting points for designing Mdm2 inhibitors as future therapeutics of cancer.