The QSAR/QSPR And Molecular Design Of Carbapenems

β-Lactams, a class of antibiotics that include penicillins, cephems, monobactans, and carbapenems, are in widespread use due principally to a spectrum of antibiotic activity, weak toxicities to the host and selective toxicity towards the pathogen. Among theseβ-Lactams, carbapenems show especially broad antibacterial activities against both Gram-positive and Gram-negative bacteria, have strong bactericidal effects and represent the least developed of the major classes ofβ-Lactams. However, a number of problems still remain with these agents, in particular, activity against resistant Gram-positive bacteria such as methicillin-resistant Staphylococcus aureus (MRSA) is weak relatively, and the pharmacokinetics qualities such as t1/2 is short, oral products are still small. So it is necessary to study the relationship of pharmacodynamics and pharmacokinetics quality of carbapenems, action mechanisms and the molecule structure, it plays crucial roles in the design of more potent drugs.In this paper, 79 compounds are selected and their minimum inhibition concentrations (MIC) to methicillin-resistant Staphylococcus aureus have been determined. First, using software DRAGON and Hyperchem we calculated 249 molecule descriptors of each carbapenems. Then, PLS components were analyzed and built a linear QSAR model. For PLS analysis, the data was divided randomly into two subsets: training set and testing set, 71 for training and 8 for testing. All the descriptors are input to build the model, the result indicates that RSM for training set...