Extensive Chemometric Investigations of the Multidrug Resistance in Strains of the Phytopathogenic Fungus Penicillium Digitatum

Abstract

Multidrug resistance activities pEC 50 of sensitive, resistant, and moderately resistant strains of the pathogenic fungus Penicillium digitatum against triflumizole, fenarimol, bitertanol, pyrifenox, cycloheximide, acriflavine, and 4-nitroquinoline-N-oxide were studied by principal component and hierarchical cluster analyses. Genome descriptors for fungal cytochrome P450 sterol 14a-demethylase and multidrug efflux pump PMR1 were generated and correlated with pEC 50 by partial least squares. Toxicants were modeled at the PM3 level. Novel Activity -Structure Relationships (ASRs) were established to predict toxicant structural features from biological activities and to identify and classify the strains. New types of relationships to model and predict biological activities are Quantitative Genome -Activity Relationship (QGAR) and Quantitative Genome/ Structure -Activity Relationship (QGSAR

Imazalil resistance in Penicillium digitatum and P. italicum causing citrus postharvest green and blue mould: Impact and options

“…The mechanism of IMZ resistance development is described as the over-expression of the gene PdCYP51, which will increase the amount of P405-dependant sterol 14α-demethylase, which will in its turn affect IMZ-sensitivity (Hamamoto et al, 2000b;Ghosoph et al, 2007;Kiralj and Ferreira, 2008). Resistance to IMZ is polygenic and involves 21 genes on 8 loci and is linked with 6 groups; hence, it is theoretically more difficult for…”

Simple Quantitative Structure−Property Relationship (QSPR) Modeling of 17O Carbonyl Chemical Shifts in Substituted Benzaldehydes Compared to DFT and Empirical Approaches

“…It is known ,, that electronic descriptors are important quantitative determinants of π···π stacking geometry in crystals of heteroaromatics. Furthermore, topological, electronic, and other molecular descriptors for (hetero)aromatic fragments are quantitatively related to biological activities – and physicochemical properties – of diverse classes of organic compounds.…”