Artemisinin-acetylenedicarboxylic acid cocrystal: screening, structure determination, and physicochemical property characterisation
Artemisinin-acetylenedicarboxylic acid cocrystal: screening, structure determination, and physicochemical property characterisation
复制标题
青蒿素-乙炔二甲酸共晶：筛选、结构测定和理化性质表征
DOI：
10.1039/d1ce01400e
复制
发表时间：
2022
期刊：
影响因子：
3.1
通讯作者：
Makadia J
中科院分区：
文献类型：
--
作者：
Makadia J
青蒿素用于治疗耐多药疟疾菌株，也正处于抗癌药物开发的早期阶段。然而，青蒿素的使用由于其低水溶性而受到限制。本文采用计算和实验相结合的方法对青蒿素进行了大规模共晶筛选，得到了一种新的青蒿素和乙炔二羧酸（ART 2-ACA）2：1共晶。 ART 2-ACA晶体属于正交晶系P212121空间群，晶胞参数a = 10.5089，B = 24.083，c = 6.4952。共晶的不对称单元包含两个ART分子和一个ACA分子，它们通过两个超分子杂合体组装成离散的三聚体单元。结果表明，与母体药物青蒿素相比，ART 2-ACA共晶体具有更高的溶解度和更快的溶出速率。
Artemisinin is used to treat multi-drug resistant strains of malaria and is also in the early stages of development as an anti-cancer drug. However, the usage of artemisinin is limited due to its low aqueous solubility. Herein a large scale cocrystal screening of artemisinin was conducted using both computational and experimental approaches, leading to a new 2 : 1 artemisinin and acetylenedicarboxylic acid (ART2–ACA) cocrystal. ART2–ACA crystallises in the P212121 space group of the orthorhombic system with cell parameters a = 10.5089 Å, b = 24.083 Å, and c = 6.4952 Å. The asymmetric unit of the cocrystal contains two ART molecules and a single ACA molecule, assembled into discrete trimeric units held together by two supramolecular heterosynthons. It was shown that ART2–ACA cocrystals have higher solubility and a faster dissolution rate compared to the parent drug artemisinin.