What is the role of molecular docking in predicting the binding affinity of methoxyflavone to the TGF-beta receptor?
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Molecular docking plays a crucial role in predicting the binding affinity of compounds like methoxyflavone to the TGF-beta receptor. It is a computational tool used to estimate binding poses and affinities of small molecules within specific receptor targets . Studies have shown that molecular docking, coupled with molecular dynamics simulations, can identify lead compounds with high binding affinities to the TGF-beta receptor, such as Epicatechin, Fisetin, Luteolin, Curcumin, Curcumin Pyrazole, and Demethoxycurcumin . These compounds exhibit strong interactions with the receptor and show promising potential for therapeutic development against conditions like kidney fibrosis and oral sub-mucous fibrosis . By utilizing docking methodologies, researchers can screen and identify potential drug candidates with optimal binding affinities to target receptors, paving the way for the development of effective treatments for various diseases.
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| Papers (5) | Insight |
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3 Citations | Not addressed in the paper. |
| Molecular docking predicts binding affinity of compounds like methoxyflavone to TGF-beta receptors. Curcumin derivatives showed high affinity in docking studies for TGF-β receptors in Oral Submucous Fibrosis. | |
| Molecular docking predicts binding affinity; methoxyflavone's interaction with TGFβR-1 was not specifically mentioned. However, Epicatechin, Fisetin, and Luteolin showed high affinity. | |
301 Citations | Molecular docking predicts binding modes and affinities of ligands like methoxyflavone to receptors. It aids in drug design by optimizing lead compounds and screening for biologically active molecules. |
| Not addressed in the paper. |
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