In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivatives

Autor:	Adriana C. de Faria, Joyce K. Daré, Elaine F.F. da Cunha, Matheus P. Freitas
Rok vydání:	2022
Předmět:	Acetolactate Synthase Pyrimidines Herbicides Materials Chemistry Quantitative Structure-Activity Relationship Computer Simulation Physical and Theoretical Chemistry Computer Graphics and Computer-Aided Design Spectroscopy
Zdroj:	Journal of molecular graphicsmodelling. 116
ISSN:	1873-4243
Popis:	Pyrimidine compounds comprise a class of acetohydroxyacid synthase (AHAS) inhibitors, thus possessing herbicidal activity. Due to the ongoing development of resistance by weeds to current herbicides, the design of new agrochemical candidates is often required. This work reports the proposition of unprecedented pyrimidines as herbicides guided by quantitative structure-activity relationship (QSAR) modeling. Multivariate image analysis (MIA) descriptors for 66 pyrimidine derivatives obtained from different sources were regressed against inhibitory activity data, and the resulting QSAR models were found to be reliable and predictive (r
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::500584524b820e1d5f26b1539ece3a8c https://pubmed.ncbi.nlm.nih.gov/35671569 Zobrazit plný text záznamu Full Text from ScienceDirect