Molecular Docking and ADMET Analysis Strategy-based Stability Indicating RP-HPLC-PDA Method Development and...

Area of Science:

• Analytical Chemistry
• Pharmaceutical Sciences
• Computational Chemistry

Background:

• Toremifene is a Selective Estrogen Receptor Modulator (SERM) vital in cancer therapy.
• Molecular docking revealed Toremifene's affinity for estrogen receptors (ERα and ERβ).
• ADMET analyses support Toremifene's therapeutic potential and safety profile.

Purpose of the Study:

• To develop and validate an analytical method for Toremifene estimation using RP-HPLC-PDA.
• To assess Toremifene's receptor binding and pharmacokinetic properties through molecular docking and ADMET analysis.

Main Methods:

• RP-HPLC-PDA (Agilent 1100) with a C18 column was employed.
• An optimized isocratic mobile phase of methanol: 0.1% OPA water (43:57% v/v) was used.
• Toremifene degradation studies were conducted under acidic, alkaline, oxidative, and neutral conditions.

Main Results:

• The RP-HPLC-PDA method was validated per ICH guidelines, achieving an r2 value of 0.9987 for the calibration curve (10-50 μg/ml).
• Key validation parameters demonstrated high precision and accuracy (%RSD values < 1%).
• Toremifene exhibited varying degradation patterns in different environments, with a single peak under neutral conditions.

Conclusions:

• The developed RP-HPLC-PDA method is novel, simple, and precise for Toremifene analysis.
• This method is suitable for quality control and stability testing of Toremifene in bulk and pharmaceutical formulations.
• Understanding Toremifene's pharmacokinetic properties and receptor interactions aids analytical method design.