Abstract
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.
Highlights
The chemical structures of 41 phyto triterpenes were collected from published literatures for study [1,3,4,5,6] (Figure S1)
Withania somnifera were previously demonstrated to interact with mortalin and abrogate mortalin-p53 interactions [13,17,18,25]
They were selected as references and redocked to the p53 binding site of Mortalin on two protein models to confirm the validity of the proposed docking procedure (Table 1 and Figure 1)
Summary
Received: 29 April 2021Accepted: 3 June 2021Published: 7 November 2021Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations.Licensee MDPI, Basel, Switzerland.Attribution (CC BY) license (https://creativecommons.org/licenses/by/ 4.0/).Hepatocellular carcinoma (HCC) represents the most prevalent type of liver cancer and is ranked second for causes of cancer-related mortality worldwide, especially in EasternAsia, where the rate is more than 100/100,000 persons [1,2]. The disease is also known for its high recurrence rate in the post-treatment period, urging for an accurate prediction of the early risk in postoperative patients. Among various mechanisms through which
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