王静，教授，6163银河.net163.am博士生导师，主要研究方向为：药物超分子体系的筛选及评价和纳米材料的生物应用。

药物共晶和共无定形是药物分子与前体分子以氢键等非共价作用组装而成的超分子体系，其对药物活性成分（API）的稳定性、溶解度、溶出速率和体内的生物利用度等理化性质的改善优势使其成为研究热点。在基于API的超分子组装中引入计算机量化计算（主要是密度泛函理论，DFT）计算，对理解超分子的行为起到非常有效的辅助作用。

王静团队以姜黄素为模型筛选得到了多种共晶和共无定形超分子体系，除传统的理化性质评价、体内生物利用度评价之外，研究的焦点放在探讨与前体分子形成复合物后，是否改变了药物的某些生物学行为？除了采用传统的荧光光谱和紫外吸收光谱探索超分子体系与BSA的结合之外，还创新性的引入了DFT模拟计算，计算结果很好的与实验结果相符合，结果发表在Mol. Pharmaceutics期刊上。Pang W.Z., Lv J. Du S., Wang J.J., Wang J. and Zeng Y.L., Preparation of Curcumin-Piperazine Coamorphous Phase and Fluorescence Spectroscopic and Density Functional Theory Simulation Studies on the Interaction with Bovine Serum Albumin, Mol. Pharmaceutics, 2017, 14(9), 3013-3024 (IF4.5)

Fig.1 The electrostatic potentials on the 0.001 a.u. contour of the molecular electron density for (a) CUR; (b) tryptophan; (c) CUR-piperazine complex; and the molecular graphs for (d) CUR-piperazine complex; (e) tryptophan-CUR; (f) tryptophan-CUR-piperazine

其次，同样采用DFT模拟计算，结合基于DSC和TG的实验研究，探索了非洛地平-戊二酸共晶的热分解动力学过程。DFT计算很好的解释了DSC和TG分析中得出的非洛地平-戊二酸共晶分解过程和机理，结果发表在Journal of Pharmaceutical and Biomedical Analysis上。Caiqin Yang, Wei Guo, Yulong Lin, Qianqian Lin, Jiaojiao Wang, Jing Wang*, Yanli Zeng，Experimental and DFT simulation study of a novel felodipine cocrystal: characterization, dissolving properties and thermal decomposition kinetics, Journal of Pharmaceutical and Biomedical Analysis，2018,154, 198-206

Fig.2 The molecular graphs and relative electron densities at the BCPs and TG/DTG curves of Fel and its cocrystal at different heating rates: (a) intact Fel; (b) Fel?CGlu cocrystal.

再者，该团队还应用CRYSTAL14软件计算了双苯氟嗪盐、盐共晶等不同的复合物的晶格能，并结合实验的溶解度数据对溶解机理进行了探讨，结果发表于New J. Chem上。Guo W., Du S., Lin Y.L., Lu B., Yang C.Q., Wang J*. and Zeng Y.L., Structural and computational insights into the enhanced solubility of dipfluzine by complexation: salt and salt-cocrystal, New J. Chem., 2018, 42, 15068-15078

Fig.3 Molecular structures of complex 1, 2 and 3 involving hydrogen bonds; and the lattice energy from simulation calculations.