Pandey Anil Kumar, Siddiqui Mohammad Haris, Dutta Rajiv
Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow - 226026, India.
Institute of Bio-Sciences and Technology, Shri Ramswaroop Memorial University, Lucknow Deva Road, Barabanki - 225003, India.
Bioinformation. 2019 May 15;15(5):364-368. doi: 10.6026/97320630015364. eCollection 2019.
Fatty acid biosynthesis enzymes (Fab enzyme) are important targets for anti-malarial drug development. The present study describes the toxicity screening of designed novel analogues which inhibit FabI enzyme regulation, a protein with multifunctional property. New analogues were prepared using ChemDraw Ultra 10 Software and converted into 3D PDB structure format for binding studies with FabI (PDB ID: 4IGE). Further Lipinski's rule of FIVE and ADMET profiling for toxicity prediction has been performed on the designed analogues. The result shows that ISN-23 is potential analogue exhibiting inhibition at the active site of FabI enzyme with good binding features.
脂肪酸生物合成酶(Fab酶)是抗疟疾药物开发的重要靶点。本研究描述了对设计的新型类似物的毒性筛选,这些类似物可抑制具有多功能特性的FabI酶调控。使用ChemDraw Ultra 10软件制备新的类似物,并将其转换为3D PDB结构格式,用于与FabI(PDB ID:4IGE)进行结合研究。此外,还对设计的类似物进行了Lipinski五规则和ADMET分析以预测毒性。结果表明,ISN-23是一种潜在的类似物,在FabI酶的活性位点表现出抑制作用,具有良好的结合特性。