الرئيسية / الفعاليات العلمية / بحوث / Abstract. Theoretical measurements of pharmaceutical compound 5-fluorouracil (5-FU) drug

Abstract. Theoretical measurements of pharmaceutical compound 5-fluorouracil (5-FU) drug

Abstract. Theoretical measurements of pharmaceutical compound 5-fluorouracil (5-FU) drug

and some analogue derivatives were achieved by DFT method with B3LYP/6–311G as a

standard basis set. Series of 5-FU derivatives have a different activities (the minimum effective

concentration; C), were studied depending on geometrical properties. Then, the straight line

equations (Y= a X ∓ b) and square root of correlation factor (R2

) can be extracted by plot of

effective concentration logarithm [log (1/C)] for 5–FU derivatives versus each one of

geometrical properties. This matter led to correct the geometrical properties of 5-FU derivatives

and formulating of quantitative structure activity relationship (QSAR) by Hansch model. The

final general mathematical equation of QASR as a function of geometrical properties can be

concluded by using wolfram alpha program, as empirical equation between theoretical activity

and these properties of 5-FU derivatives. The empirical equation of QASR was tested by

substitution a theoretical values of geometrical properties to extract theoretical activity of 5-FU

derivatives. A high correlation factor between theoretical and particular activities (R² = 0.9998)

of derivatives made matter more acceptable to estimate the activity of new derivatives

(synthesized or suggested). So, a new drugs of 5-FU derivatives as a pyrimidines were selected

and the theoretical activities were calculated by QSAR–Hansch model as a function of the

geometrical properties. The extracted results of a new derivatives shown how can the increase of

minimum effective concentration in a new designed derivatives of 5-FU drug (as a s

 

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