Free energy perturbation (FEP)-guided scaffold hopping

Scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds, which is a topic of high interest in organic and medicinal chemistry. However, most approaches cannot efficiently predict the potency level of candidates after scaffold hopping. Herein, we identified potent PDE5 inhibitors with a novel scaffold via a free energy perturbation (FEP)-guided scaffold-hopping strategy, and FEP shows great advantages to precisely predict the theoretical binding potencies ΔG FEP between ligands and their target, which were more consistent with the experimental binding potencies ΔG EXP (the mean absolute deviations | Δ G FEP - Δ G EXP |  < 2 kcal/mol) than those ΔG MM-PBSA or ΔG MM-GBSA predicted by the MM-PBSA or MM-GBSA method. Lead L12 had an IC50 of 8.7 nmol/L and exhibited a different binding pattern in its crystal structure with PDE5 from the famous starting drug tadalafil. Our work provides the first report via the FEP-guided scaffold hopping strategy for potent inhibitor discovery with a novel scaffold, implying that it will have a variety of future applications in rational molecular design and drug discovery.

Introduction and reference of pharmaceutical education and pharmaceutical qualification examination system of Korea / 中华医学教育探索杂志

Improvement of pharmaceutical qualification examination system is important for systematic and professional development of pharmaceutical industry.Korea has set up the pharmaceutical qualification examination system including pharmacy education eligibility test and pharmacist state examination.Pharmacy education eligibility test aims to select talents to get 2+4 years' pharmacy higher education and the competitiveness showed a trend of increase implemented since 2010.The candidates always major in engineering/natural/agriculture,chemistry,biology,humanistic society and ect,during preparatory course.While average pass rate of'pharmacist state examination was only 73.7％,which act as the passport to becoming a pharmacist of Korea,showed high difficulty compared to physicians and nurses.The pharmaceutical professional talents selection system in Korea was established through the difficult and sustainable pharmacy qualification examination system,and achieved the systematic,professional development of pharmaceutical industry,which can be used for reference for China.

Cultivated techniques of Abrus cantoniensis under good agriculture practice / 中草药

Objective In order to standardize plantation and get bumper crops cultivation technique of Abrus cantoniensis Hance (a general term: "Herba Abri"). Methods To cultivate A. cantonients guiding by the instructive rules of productive quality and standard of management of Chinese medicinal materials, productive A. cantoniensis under good agriculture practice (GAP) promulgated by State Administration of Food and Drug. Results Comparing to production under non-GAP, the content of extract and flavones was higher, while the content of pesticide residue and heavy metal was lower under GAP. Conclusion Plantation of A. cantoniensis under GAP through choosing soil strictly, selecting seeds, optimizing pollution-free environment and friendly fertilizer and agriculture chemical, the harmful heavy metal and residues of pesticides amount in crude medicinal materials could be controled effectively so that the quality and output of A. cantoniensis could be improved.