Abstract

Impurity-related detection and certification cycle assumes significance in drug production and this study provides theoretical structural and spectral characterization of phenothiazine analogues, acepromazine (P1), amitriptyline (P2) and chlorpromazine HCl (P3) and their adsorption with graphene. Reactivity scores suggest these molecule’s properties are adequate, leading to the consideration of potential drug agents. MD simulations could identify P1, P2, P3 and complex with graphene has better binding energy and is more stable in simulation. Enhancement for different wavenumbers are seen in the graphene complex-molecules assembly.

中文翻译：

---

吩噻嗪衍生物在石墨烯上的吸附——DFT、对接和 MD 模拟

摘要

杂质相关的检测和认证周期在药物生产中具有重要意义，本研究提供了吩噻嗪类似物乙酰丙嗪 (P1)、阿米替林 (P2) 和盐酸氯丙嗪 (P3) 及其与石墨烯的吸附的理论结构和光谱表征。反应性评分表明这些分子的特性是足够的，导致考虑潜在的药物制剂。MD模拟可以识别P1、P2、P3，并且与石墨烯的络合物具有更好的结合能并且在模拟中更稳定。在石墨烯复合分子组装中可以看到不同波数的增强。