What are the results of the molecular docking analysis of triterpenes with the p53Y220 protein?

Label:chem

Topic
Molecular docking is a computational technique used to predict the binding affinity and orientation of small molecules to a target protein. The p53Y220 protein is a mutant form of the p53 tumor suppressor protein, which plays a crucial role in cancer cell regulation.
Answer
The molecular docking analysis showed that all tested triterpenes (1a–6a and 1b–6b) could bind to the pockets (C1–C5) of the p53Y220 protein, obtaining different Vina score values. The strongest binding was observed for compound 2b in the C3 pocket (−10.1 kcal × mol−1), while in the largest C1 pocket, the best result was achieved by compound 5b (−9.1 kcal × mol−1). This suggests that larger pockets may offer more stable binding sites, but appropriate structural modifications, such as the presence of acyl groups, can increase binding efficiency.
Return to Home Chemical List
Knowledge you may be interested in
How does acetylation affect the cytotoxic and antioxidant properties of natural triterpenes? What is the significance of the changes in pyruvic acid and α-ketoglutaric acid levels in adipose tissue exposed to pentosidine? How does pentosidine affect the levels of specific metabolites in adipose tissue? What are the key metabolic pathways disrupted by pentosidine in adipose tissue? How does pentosidine affect body weight and adipose tissue histopathology in rats? What is the impact of pentosidine on adipose tissue metabolism? What are the potential toxic effects of fipronil (FIP) and imidacloprid (IMID) on human cells? How do FIP and IMID affect marine organisms? What are the environmental risks associated with fipronil (FIP) and imidacloprid (IMID) used in pet ectoparasiticides? What are the potential therapeutic implications of Combretastatin A4 (CA-4) based on its selective cytotoxicity and antioxidant properties? How do the ADMETox properties of acetylated triterpenes compare to their non-acetylated counterparts? What are the implications of the cytotoxic activity of acetylated triterpenes on cancer cell lines? How does short-term exposure to chloramine-T solution affect the bonding performance of chemical-cured adhesives? What are the effects of chloramine-T on the mechanical properties of dental adhesives? What insights did the study provide regarding the nanoleakage in chemical-cured adhesives exposed to chloramine-T? How does the FIB/SIM technique contribute to the understanding of the resin-dentin interface in dental adhesives? How are symmetrical and non-symmetrical diimines synthesized from dimedone? What are the tautomeric forms of the synthesized diimines, and which form is most stable? What is the significance of the selective hydrogenation of dimedone in the context of the fragrance and pharmaceutical industry? What are the advantages of the new catalytic procedure for the selective hydrogenation of dimedone using palladium and Amberlyst 15®?