Brand new formula from model six is mathematically an informed; hence, all of the following the discussions derive from design six

Brand new formula from model six is mathematically an informed; hence, all of the following the discussions derive from design six
This type of results were connected to a past investigation that indicated that structural amendment of the fragrant ring C, particularly during the C1 and C2 ranking, predict upgrade of the cytotoxic activity of your own xanthone substances

In this model, n represents the number of compounds contributed to build the model. The R value is the correlation coefficient; the closer R is to 1, the better the goodness of fit of the equation. 39 The Fcalc/Fdining table value represents the ratio between the variance of the calculated and tabulated values and, therefore, indicates that the regression relationships were statistically significant and did not occur by chance. Q2 serves as a criterion of robustness and predictive ability of the regression equation. The high Q2 value (>0.5) suggests the model’s ability to give an accurate prediction. The low s (the standard error of estimates) and SPRESS values suggest that the model is statistically significant for activity prediction. 39

The newest roentgen property value 0.976 from model 6 presented there are an effective correlation involving the separate variables (descriptors) and you may cytotoxic situations of your own xanthones. We affirmed one 97.6% of your own changed cytotoxic interest of your own learned xanthones is brought about of the modification of qC1, qC2, qC3, minute dipole, and you will logP. Hence, structural modification is recommended towards band A great or C. 41

The fresh relationship result revealed that model six you may predict new cytotoxic activity regarding 10 xanthone ingredients well, that have a mountain and you will correlation coefficient (R 2 ) from 0

Model 6 has been used to predict the activity of the compounds to enable comparison with experimental results (observed activity). Observed versus predicted log 1/ICfifty values based on the selected model 6 are presented in Table 6, and its scatter plot is presented in Figure 1. 976 and 0.951, respectively.

Might structure from xanthone (Dining table step one) implies that phenyl ring B cannot be substituted. Customization of the web costs off surrounding atoms (qO11, qC9, qC9a, qC4a, qO10, qC10a, and you may qC8) is only going to be obtained courtesy digital density induction from charges modification of atoms for the phenyl bands An effective and you can C. In line with the framework from substance 5 (since it had the ideal cytotoxic passion), so it adjustment would be achieved by adjustment from the qC5, qC7, and you can qC8 (ring A great) at qC1 and you will qC2 (ring C). For this reason, these phenyl rings need to be felt in developing a different sort of xanthone which have finest cytotoxic passion. 41

The best selected QSAR model is used to predict the cytotoxic activities of new synthetic xanthone compounds. The better cytotoxic activities of xanthones as IC50 values are given by the more positive value of log 1/IC50. Modification of new xanthones on the basis of the selected model 6 was performed by using the structure of compound 5 (3,4,6-trihydroxyxanthone) as the model because of the highest value of the cytotoxic activity. The more negative net atomic charge of qC1, qC2, and qC3, along with the more positive value of the dipole moment and logP, was recommended to increase the more positive value of log 1/IC50. Efforts such as substitution of electron-donating groups, such as R, OH, OR, NH2, NR2, NHCOR, OCOR, or CHCR2 groups, at the C1 and C2 positions (C3 position remained unchanged as the previous structure of compound 5) could be made. Structural modifications of compound 5 generated some formulas of new xanthones with better predicted cytotoxic activities, as listed in Table 7.

Table 7 The newly designed xanthone derivatives and their predicted cytotoxic activities calculated by using the best QSAR modelAbbreviations: IC50, inhibitory concentration 50%; QSAR, quantitative structure–activity relationship.

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