QSAR analysis for antioxidant activity of dipicolinic acid derivatives.

QSAR analysis for antioxidant activity of dipicolinic acid derivatives. Comb Chem High Throughput Screen. 2018 Feb 12;: Authors: Rastija V, Molnar M, Siladi T, Masand VH Abstract The aim of this study was to derive robust and reliable QSAR models for clarification and prediction of antioxidant activity of 43 heterocyclic and Schiff bases dipicolinic acid derivatives. Statistical performance of two different algorithms for splitting data into training and test set (randomly and ranking method), as well as models obtained by two set of descriptors calculated by different computer programs (DRAGON and ADMEWORKS). The best internal validation result has model obtained by DRAGON descriptors (MATS4m, EEig03d, BELm4, Mor10p), split by ranking method (R2 = 0.805; R2ext = 0.833; F = 30.914). The best external validation result has model obtained by ADMEWORKS descriptors (NDB, MATS5p, MDEN33, TPSA), split by random method (R2 = 0.692; R2ext = 0.848; F = 16.818). Important structural requirements for great antioxidant activity are: low number of double bonds in molecules; absence of tertial nitrogen atoms; higher number of hydrogen bond donors; enhanced molecular polarity; and symmetrical moiety. Two new compounds with potentially great antioxidant activities were proposed. PMID: 29436998 [PubMed - as supplied by publisher]
Source: Combinatorial Chemistry and High Throughput Screening - Category: Chemistry Authors: Tags: Comb Chem High Throughput Screen Source Type: research