Quantitative Structure-Activity Relationships (Qsar) of a Series of Ketone Derivatives as Anti-Candida Albicans

Abstract

Candidiasis is recognized worldwide as an opportunistic infection. The severities of the infection increase in immunosuppression conditions with possible occurrence of visceral mycoses and sometimes are widespread and systemic. Increased resistance in strains of Candida albicans is a major obstacle to antifungal therapy. The aim of this study was to correlate the chemical structure of compounds with experimental data from biological activity anti-Candida albicans. We performed classical QSAR for a series of twenty derivatives of ketone -β unsaturated against resistant strains of Candida albicans. Ninety-four descriptors were calculated and multiparameter model was obtained through Partial Least Squares (PLS) method. The results showed that thermodynamic, dimensional and steric parameters are important in elucidating of action mechanism compounds. Four descriptors (molar refractivity, ionization potential, molecular length and Verloop B4) were selected and good model (n= 20; R 2 = 0.776; SEC = 0.229; F(3,16) = 14.172; Q 2 LOO = 0.609; SEV = 0.295; Q 2 pred = 0.709; SEP = 0.091; k = 0.709; k' = 1.00; ‫|‬R 2 0 -R' 2 ‫|0‬ = 0.0009) was built with three latent variables describing 96.14% of the original information. Leave-N-out cross validation and Y-randomization analysis were performed in order to confirm the robustness of the model. The proposed model may provide a better understanding of the anti-Candida albicans activity of chalcones and can be used as guidance for proposition of new chemopreventive agents.

Xanthone as Antimalarial: QSAR Analysis, Synthesis, Molecular Docking and In-vitro Antimalarial Evaluation

“…3,24 ; Fcal/Ftab ≥ 1. 25 The best-selected model obtained from the previous step was used to predict the log IC 50 of the test set and the model was validated by criteria r 2 prediction > 0.5.…”

Design of Trolox Compounds as Antioxidant and Their Analysis Using Quantitative Structure Activity Relationship

“…A number of compounds in the training set are analyzed using multiple linear regression with the backward method to obtain several models of the relationship between the IC50 log with electronic and molecular descriptors. Of the several models produced, the model is chosen that meets the statistical parameters specified to be tested for validity such as r 2 , PRESS, SEE, and Fcalculate/Ftable with criteria r 2 > 0.64 [5], SEE <0.3 [19], Fcalculate / Ftable ≥ 1 [20]. Models that fit the criteria are then validated using test data sets.…”

QSAR Study of Indolylisoxazoline Analogues for Their Antiprostat Activity

“…Senyawa turunan indolylisoxazoline sebanyak 13 (tabel 1) yang disertai dengan nilai aktivitas (IC 50 ) (Chaitanya et al, 2018) (Golbraikh, Shen, Xiao, Xiao, & Lee, 2003), SEE < 0,3 (Mishra, Mishra, Senger, Pathak, & Kashaw, 2013), F hitung /F tabel > 1 (Motta & Almeida, 2011 pred ) yang didapat adalah 0,8656 (gambar 2). Nilai ini sangat baik dan valid karena memenuhi kriteria yang ditetapkan.…”