METHOD FOR DISCOVERING XANTHAHUMOL DERIVATIVES

Abstract

A method (100) for discovering Xanthahumol derivatives as transmembrane tyrosine kinase inhibitors for the treatment of breast cancer. generating molecular structures of Xanthahumol derivatives in both two-dimensional (2D) and threedimensional (3D) formats using cheminformatics software Further, the method (100) comprising the steps of conducting virtual screening of the generated derivatives against a receptor tyrosine kinase to evaluate binding affinities using molecular docking simulations. Further, the method (100) comprising the steps of preparing candidate ligands by optimizing their molecular geometries and converting them into a suitable file format for docking analysis. Further, the method (100) comprising the steps of performing ADME analysis on the top candidate ligands to assess their pharmacokinetic properties and drug-likeness characteristics. Further, the method (100) comprising the steps of identifying lead compounds based on binding affinity, pharmacokinetic profiles, and toxicity predictions for further development as therapeutic agents against breast cancer.

Specification

Description:FIELD OF THE DISCLOSURE
[0001] This invention generally relates to the field of medicinal chemistry, and in particular, to a method for discovering novel derivatives of natural compounds, aimed at enhancing their pharmacological properties and therapeutic applications.
BACKGROUND
[0002] The subject matter discussed in the background section should not be assumed to be prior art merely as a result of its mention in the background section. Similarly, a problem mentioned in the background section or associated with the subject matter of the background section should not be assumed to have been previously recognized in the prior art. The subject matter in the background section merely represents different approaches, which in and of themselves may also correspond to implementations of the claimed technology.
[0003] The increasing demand for environmentally friendly and sustainable chemical processes has led to significant interest in the development of green solvents. Traditional solvents often pose environmen , Claims:1. A method (100) for discovering Xanthahumol derivatives as transmembrane tyrosine kinase inhibitors for the treatment of breast cancer, the method comprising the steps of:
generating molecular structures of Xanthahumol derivatives in both two-dimensional (2D) and three-dimensional (3D) formats using cheminformatics software;
conducting virtual screening of the generated derivatives against a receptor tyrosine kinase to evaluate binding affinities using molecular docking simulations;
preparing candidate ligands by optimizing their molecular geometries and converting them into a suitable file format for docking analysis;
performing ADME analysis on the top candidate ligands to assess their pharmacokinetic properties and drug-likeness characteristics; and
identifying lead compounds based on binding affinity, pharmacokinetic profiles, and toxicity predictions for further development as therapeutic agents against breast cancer.

2. The method (100) as claimed in claim 1, wherein the virtual screening step furthe

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