Potential Mortalin-p53 complex abrogation of ent-kaurane diterpenoids from Croton tonkinensis revealed by homology modeling and docking simulation

Quan Minh PHAM, Hai Viet HA, Nghi Huu DO, Hung Viet DAO, Thu Le Thi VU

Abstract


Seven ent-kaurane diterpenoids from Croton tonkinensis were tested for cytotoxicity against human HCC HepG2 cell line. The abrogation of mortalin-p53 interaction represent an original anticancer therapeutic approach. Teritary structure of protein mortalin was constructed using Protein Structure Prediction Server and crystal structure of p53 was selected from Protein Data Bank involving mortalin-p53 binding domain. Molecular docking studies revealed that the interaction with protein mortalin is more prominent than p53   compound 5 and 1 as the most two potential mortalin-p53 binding inhibitors based on binding free energy and interacting residues analysis.


Keywords


Croton tonkinensis, ent-kaurane diterpenoid, cytotoxicity, molecular docking, mortalin-p53

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References


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DOI: https://doi.org/10.15625/2525-2518/58/6A/15602 Display counter: Abstract : 18 views. PDF : 6 views.

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