CAJ | 학술논문

目的运用蛋白区块结构码技术和药物靶点网络对抗乙肝病毒药物进行筛选.方法采用拉米夫定作用的靶点区结构扫描晶体结构一维码数据库以期发现和拉米夫定靶点结构相似的潜在靶标.基于Drugbank数据库建立乙肝病毒相关药物靶点网络,并针对靶点结构比对结果建立相应的乙肝病毒相关药物靶点子网络.对所预测的子网络中药物同药物靶点网络中的药物进行比较分析.结果预测结果显示,14个靶蛋白结构和拉米夫定作用靶点结构相似.所预测的子网络中的13种药物位于已知的药物靶点网络中.已上市药物中更昔洛韦和阿昔洛韦可能对乙肝病毒有较强抑制作用.结论本研究从结构生物学和药物靶点网络角度筛选新的乙肝病毒抑制剂,进而为临床新药的开发提供有益的线索.
목적 운용단백구괴결구마기술화약물파점망락대항을간병독약물진행사선.방법 채용랍미부정작용적파점구결구소묘정체결구일유마수거고이기발현화랍미부정파점결구상사적잠재파표.기우Drugbank수거고건립을간병독상관약물파점망락,병침대파점결구비대결과건립상응적을간병독상관약물파점자망락.대소예측적자망락중약물동약물파점망락중적약물진행비교분석.결과 예측결과현시,14개파단백결구화랍미부정작용파점결구상사.소예측적자망락중적13충약물위우이지적약물파점망락중.이상시약물중경석락위화아석락위가능대을간병독유교강억제작용.결론 본연구종결구생물학화약물파점망락각도사선신적을간병독억제제,진이위림상신약적개발제공유익적선색.
Objective To screen the HBV inhibitors by use of protein tertiary structure alignment and network analysis.Methods Use of the target areas fragments of lamivudine to screen the crystal structure one-dimensional code database in order to discover the potential drug targets similar to the target areas of lamivudine.Construct HBV-related drug-target networks and the sub-networks based on the drugbank database and the results of drug-target structures alignment.Make analysis of the drugs in the subnetworks.Result The result shows that,14 structures of drug target proteins were similar to the target areas of lamivudine.13 drugs in the sub-networks exist in the drug-target networks.The following two drugs ganciclovir and Aciclovir may have strong inhibition to HBV.Conclusion Small-molecule screen identifies HBV inhibitors from a structure view and drug-target networks.It also provides useful clues for the development of new HBV inhibitors.