Python Script for the QSAR Model Building.
<div><p>For cancer treatment, Inhibition of murine double minute (MDM2) & p53 interaction is considered an attractive therapeutic approach. In this study, we performed an integrated virtual screening (<i>i.e., QSAR,</i> structural similarity, molecular docking, and molecu...
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2025
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| Summary: | <div><p>For cancer treatment, Inhibition of murine double minute (MDM2) & p53 interaction is considered an attractive therapeutic approach. In this study, we performed an integrated virtual screening (<i>i.e., QSAR,</i> structural similarity, molecular docking, and molecular dynamic simulation) on the in-house building alkaloids library. Geissolosimine (<i>i.e.,</i> an indole alkaloid) was predicted as a potential inhibitor for MDM2-p53 interaction. The predicted pIC50 value of Geissolosimine, was 7.013 M. Moreover, Geissolosimine showed 0.62% structural similarity to ‘SAR405838’ (<i>i.e.,</i> a clinical trial inhibitor for MDM2-p53 interaction inhibition); and a docking score of -10.9 kcal/mol that was higher than the ‘SAR405838’.100 ns molecular dynamics simulation (MDS) was performed to validate the docking result and it exhibited better binding stability to MDM2. The pharmacokinetic & drug-likeness analysis suggested that Geissolosimine had potential to be a drug-like compound. However, in vitro & in vivo assays will be required to validate this study.</p></div> |
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