ABSTRACT
Quantitative structure-property relationships (QSPR) were developed to predict the pK(a) values of sulfa drugs via heuristic method (HM) and gene expression programming (GEP). The descriptors of 31 sulfa drugs were calculated by the software CODESSA, which can calculate constitutional, topological, geometrical, electrostatic, and quantum chemical descriptors. HM was also used for the preselection of 4 appropriate molecular descriptors. Linear and nonlinear QSPR models were developed based on the HM and GEP separately and two prediction models lead to a good correlation coefficient (R) of 0.90 and 0.95. The two QSPR models are tseful in predicting pK(a) during the discovery of new drugs and providing theory information for studying the new drugs.
Subject(s)
Algorithms , Gene Expression , Models, Chemical , Quantitative Structure-Activity Relationship , Software , Sulfonamides , ChemistryABSTRACT
Background and Objective Keshan disease is clinically characterized as a dilated eardiomyopathy. We analyze the prevalence trend during last decade of hypertension and Keshan-disease in Yangzhuang village which was a Keshan-disease epidemic area.Method The survey including medical history,blood pressure and ECG were carried out every two years during the follow up 13 years.Results During follow up period,the total detection rate(hypertension:13.4 % vs Keshan-disease:10.7 %,?~2=8.555,P=0.002)and the accumulative rate of hypertension were higher than those of Keshan-disease,which was on the contrary to that before 1993,when increasing rate of Keshan-disease was higher than hypertension.Furthermore,the accumulative increasing rate of hypertension was 240.0%,which was higher than the national average level during corresponding period with no significant differences between female and male.Conclusion The detection rate of hypertension in Keshan disease epidemic area was higher than the average rate nation-wide.Whether the hypertension prevalence was re- lated to Keshan-disease needs further investigation.