In Silico Assessment and Molecular Docking Studies of Some Phyto-Triterpenoid for Potential Disruption of Mortalin-p53 Interaction

Human hepatocellular carcinoma (HCC), the most common type of liver cancer, represents the second most common cause of death from cancer worldwide. The high toxicity and side effects of some cancer chemotherapy drugs increase the demand for new anti-cancer drugs from natural products. Mortalin/mtHsp...

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Bibliographic Details
Published in:Processes 2021-11, Vol.9 (11), p.1983
Main Authors: Pham, Minh Quan, Le Thi, Thuy Huong, Pham, Quoc Long, Le, Le Thi, Dao, Huy Toan, Thi Dang, Thanh Le, Thuy Nguyen Pham, Dung, Pham Thi, Hai Ha
Format: Article
Language:English
Subjects:
Amino acids
Antitumor agents
Binding sites
Carcinogenesis
Carcinogens
Chemotherapy
Drugs
Hepatocellular carcinoma
Hydrogen bonds
Ligands
Liver cancer
Molecular docking
Natural products
p53 Protein
Pharmacokinetics
Proteins
Side effects
Software packages
Toxicity
Transcription activation
Triterpenes
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Summary:Human hepatocellular carcinoma (HCC), the most common type of liver cancer, represents the second most common cause of death from cancer worldwide. The high toxicity and side effects of some cancer chemotherapy drugs increase the demand for new anti-cancer drugs from natural products. Mortalin/mtHsp70, a stress response protein, has been reported to contribute to the process of carcinogenesis in several ways, including the inhibition of the transcriptional activation of p53. This study conducted a molecular docking study of 41 phyto triterpenes originated from Vietnamese plants for potential Mortalin inhibition activity. Nine compounds were considered as promising inhibitors based on the analysis of binding affinity and drug-like and pharmacokinetic properties.
ISSN:2227-9717
2227-9717
DOI:10.3390/pr9111983