Comparative binding mechanisms of SND1 with MTDH and small-molecule inhibitors: Insights from molecular dynamics simulation and free energy calculation

Xi Zhu; Jiarui Chang; Min Fang; Xinyu Wu; ZhiXiang Yin; Haiping Zhang; Fenghua Qi; Tong Zhu; Ya Gao

doi:10.1039/d5cp04225a

January 1, 2026Physical Chemistry Chemical Physics

Comparative binding mechanisms of SND1 with MTDH and small-molecule inhibitors: Insights from molecular dynamics simulation and free energy calculation

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Key Points

To investigate the binding mechanisms of SND1 and MTDH, as well as small-molecule inhibitors.
Conducted molecular dynamics simulations to model protein interactions.
Performed free energy calculations to quantify binding affinities.
Analyzed atomic-level details of the binding mechanisms.
Identified key interactions that stabilize the SND1-MTDH complex.
Revealed how small molecules inhibit the binding effectively.
Provided insights into potential therapeutic targets in cancer treatments.

Implication

Comparative analysis reveals detailed molecular interactions in cancer-related proteins and their inhibitors.

Abstract

The protein-protein interaction (PPI) between Metadherin (MTDH) and Staphylococcal nuclease domain-containing protein 1 (SND1) is a pivotal oncogenic driver in various cancers, yet the atomic-level details of its binding mechanism...

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Cite This Study

Zhu et al. (2026) studied this question.

synapsesocial.com/papers/69c37adcb34aaaeb1a67cd47 https://doi.org/10.1039/d5cp04225a

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Comparative binding mechanisms of SND1 with MTDH and small-molecule inhibitors: Insights from molecular dynamics simulation and free energy calculation

Key Points

Implication

Abstract

Discussion

Cite This Study

Comparative binding mechanisms of SND1 with MTDH and small-molecule inhibitors: Insights from molecular dynamics simulation and free energy calculation

Key Points

Implication

Abstract

Discussion

Cite This Study

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