Molecular simulation studies of candidate enzymes and their inhibitors for the design of anticancer drugs.

目前制药业的一个挑战是设计基于蛋白质的药物，它结合了传统药物(口服生物利用度、低成本、稳定性)和蛋白质药物(靶向性、副作用较少、毒性较小)的优点。该项目旨在利用基于量子力学和分子力学相结合的计算机模型，检查被确定为蛋白质类抗癌药物的良好候选者的酶的结构和行为，以及与其抑制剂的相互作用。从长远来看，开发的一般方法将导致设计高度选择性的新型抑制剂。

A current challenge in the pharmaceutical industry is designing protein-based drugs, which combine the advantages of both traditional pharmaceuticals (oral bioavailability, low cost, stability) and protein based pharmaceuticals (target specific, less side-effects, less toxic). This project aims to examine the structure and behaviour of enzymes identified as good candidates for use in protein-based anticancer drugs, as well as the interaction with their inhibitors, using computer modelling based on a combination of quantum mechanics and molecular mechanics. The general approach developed, will lead in the long term to the design of highly selective novel inhibitors.