Molecular modeling of soluble proteins

人类胞苷脱氨酶。胞苷脱氨酶(CDA)是一种催化胞苷水解脱氨基生成尿苷的胞浆酶。CDA导致几种胞苷类化合物的降解，这些化合物可能具有抗癌或抗病毒的活性。我们的研究与意大利卡梅里诺大学Alberto Vita教授的实验室合作，致力于确定人CDA的结构-功能关系，并开发选择性CDA抑制剂。 我们目前正在进行基于结构的虚拟筛选，旨在识别新的CDA配体。该研究还旨在改进虚拟筛选算法，以增加真实命中的产率，并将误报数量降至最低。 雅努斯·金丝斯。Janus激酶(JAK)是一个由四种胞浆酪氨酸激酶组成的家族，参与多种细胞因子和干扰素的信号传导。 我们进行了分子模拟研究，目的是表征JAK识别配体的分子决定因素。特别是，我们研究了与JAK3结合的构象和立体化学要求。此外，通过对接研究，我们比较了一种有效的缓蚀剂与JAK3和JAK2的络合物。

Human cytidine deaminase. Cytidine deaminase (CDA) is a cytosolic enzyme which catalyzes the hydrolytic deamination of cytidine to uridine. CDA causes the degradation of several cytidine based compounds potentially active as anticancer or antiviral agents. Our research, in collaboration with the laboratory of Prof. Alberto Vita (University of Camerino, Italy) focuses on the determination of the structure-function relationships of the human CDA and on the development of selective CDA inhibitors. We are currently conducting a structure-based virtual screening intended to identify novel CDA ligands. The study aims also at improving virtual screening algorithms in order to increase the yield of true hits and minimize the number of false positives. Janus kinases. Janus kinases (JAKs) are a family of four cytoplasmic tyrosine kinases involved in signaling by various cytokines and interferons. We conducted molecular modeling studies aimed at the characterization of the molecular determinants of ligand recognition by JAKs. In particular, we studied the conformational and stereochemical requirement for binding to JAK3. Furthermore, by means of docking studies, we compared the complexes of a potent inhibitor with JAK3 and JAK2.