Attempts have been taken to study stress degradation of tiemonium methylsulphate (TMS). Quantum mechanical approach was applied to investigate the structural information, protein binding affinity and pharmacokinetic properties of the TMS and degradation products. Forced degradation study revealed that TMS degraded significantly under acid hydrolysis and photolytic degradation conditions than basic, thermal or oxidative conditions. Density functional theory (DFT) with B3LYP/6-31G+ (d, p) has been employed to optimize the structures. Frontier molecular orbital features (HOMO–LUMO) gap, hardness, softness), dipole moment, atomic partial charge, electrostatic potential and thermodynamic properties (electronic energy, enthalpy, Gibb's free energy) are investigated for optimization of degradation products. Molecular docking has been performed against muscarinic acetylcholine receptor protein 5DSG to search the binding affinity and mode(s). ADMET calculation predicts that all the products are non-carcinogenic and safe for oral administration.

已经尝试研究甲基硫酸铁铵（TMS）的应力降解。运用量子力学方法研究了TMS及其降解产物的结构信息，蛋白质结合亲和力和药代动力学特性。强迫降解研究表明，TMS在酸性水解和光解降解条件下比碱性，热或氧化条件下的降解显着。使用B3LYP / 6-31G +（d，p）的密度泛函理论（DFT）来优化结构。为了优化降解产物，研究了前沿的分子轨道特征（HOMO-LUMO），间隙，硬度，柔软度，偶极矩，原子部分电荷，静电势和热力学性质（电子能，焓，吉布自由能）。已针对毒蕈碱型乙酰胆碱受体蛋白5DSG进行了分子对接，以研究结合亲和力和模式。ADMET计算可预测所有产品均无致癌性，并且口服安全。