Živanović, Lj.

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b3eb1a3d-8be6-4cfd-b6b0-f7795f84b2ce
  • Živanović, Lj. (4)
  • Živanović, LJ (3)
Projects

Author's Bibliography

A chemometrical approach to optimization and validation of an HPLC assay for rizatriptan and its impurities in tablets

Jocić, B.; Zečević, Mira; Živanović, Lj.; Licanski, A.

(Taylor & Francis Inc, Philadelphia, 2007)

TY  - JOUR
AU  - Jocić, B.
AU  - Zečević, Mira
AU  - Živanović, Lj.
AU  - Licanski, A.
PY  - 2007
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/982
AB  - An isocratic reversed-phase high-performance liquid chromatographic method was developed and validated for the analysis of a novel antimigraine drug, rizatriptan benzoate, in a dosage form along with its two impurities, L-749.019 and L-783.540. The method used a C-18 XTerra (TM) ( 150 x 3.9 mm), 5 mm column. The mobile phase consisted of a mixture of methanol, TEA (1%) and 10 mM KH2PO4 ( 5: 9.5: 85.5 v/v) at a flow rate of 1.2 ml min(-1) ( pH of the water phase was adjusted to 5.5 with 85% orthophosphoric acid). Column temperature was 20 degrees C and the detection was performed at 225 nm. The central composite design technique and the response surface method were used in the robustness test considerations. The method was applied satisfactorily to the analysis of commercial rizatriptan formulation.
PB  - Taylor & Francis Inc, Philadelphia
T2  - Analytical Letters
T1  - A chemometrical approach to optimization and validation of an HPLC assay for rizatriptan and its impurities in tablets
VL  - 40
IS  - 12
SP  - 2301
EP  - 2316
DO  - 10.1080/00032710701575959
ER  - 
@article{
author = "Jocić, B. and Zečević, Mira and Živanović, Lj. and Licanski, A.",
year = "2007",
abstract = "An isocratic reversed-phase high-performance liquid chromatographic method was developed and validated for the analysis of a novel antimigraine drug, rizatriptan benzoate, in a dosage form along with its two impurities, L-749.019 and L-783.540. The method used a C-18 XTerra (TM) ( 150 x 3.9 mm), 5 mm column. The mobile phase consisted of a mixture of methanol, TEA (1%) and 10 mM KH2PO4 ( 5: 9.5: 85.5 v/v) at a flow rate of 1.2 ml min(-1) ( pH of the water phase was adjusted to 5.5 with 85% orthophosphoric acid). Column temperature was 20 degrees C and the detection was performed at 225 nm. The central composite design technique and the response surface method were used in the robustness test considerations. The method was applied satisfactorily to the analysis of commercial rizatriptan formulation.",
publisher = "Taylor & Francis Inc, Philadelphia",
journal = "Analytical Letters",
title = "A chemometrical approach to optimization and validation of an HPLC assay for rizatriptan and its impurities in tablets",
volume = "40",
number = "12",
pages = "2301-2316",
doi = "10.1080/00032710701575959"
}
Jocić, B., Zečević, M., Živanović, Lj.,& Licanski, A.. (2007). A chemometrical approach to optimization and validation of an HPLC assay for rizatriptan and its impurities in tablets. in Analytical Letters
Taylor & Francis Inc, Philadelphia., 40(12), 2301-2316.
https://doi.org/10.1080/00032710701575959
Jocić B, Zečević M, Živanović L, Licanski A. A chemometrical approach to optimization and validation of an HPLC assay for rizatriptan and its impurities in tablets. in Analytical Letters. 2007;40(12):2301-2316.
doi:10.1080/00032710701575959 .
Jocić, B., Zečević, Mira, Živanović, Lj., Licanski, A., "A chemometrical approach to optimization and validation of an HPLC assay for rizatriptan and its impurities in tablets" in Analytical Letters, 40, no. 12 (2007):2301-2316,
https://doi.org/10.1080/00032710701575959 . .
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5

Validation of an HPLC method for the determination of valclecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers (vol 66, pg 29, 2007)

Savić, G.; Zečević, Mira; Jocić, B.; Živanović, Lj.

(Vieweg, Wiesbaden, 2007)

TY  - JOUR
AU  - Savić, G.
AU  - Zečević, Mira
AU  - Jocić, B.
AU  - Živanović, Lj.
PY  - 2007
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/978
PB  - Vieweg, Wiesbaden
T2  - Chromatographia
T1  - Validation of an HPLC method for the determination of valclecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers (vol 66, pg 29, 2007)
VL  - 66
IS  - 3-4
SP  - 297
EP  - 297
DO  - 10.1365/s10337-007-0328-1
ER  - 
@article{
author = "Savić, G. and Zečević, Mira and Jocić, B. and Živanović, Lj.",
year = "2007",
publisher = "Vieweg, Wiesbaden",
journal = "Chromatographia",
title = "Validation of an HPLC method for the determination of valclecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers (vol 66, pg 29, 2007)",
volume = "66",
number = "3-4",
pages = "297-297",
doi = "10.1365/s10337-007-0328-1"
}
Savić, G., Zečević, M., Jocić, B.,& Živanović, Lj.. (2007). Validation of an HPLC method for the determination of valclecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers (vol 66, pg 29, 2007). in Chromatographia
Vieweg, Wiesbaden., 66(3-4), 297-297.
https://doi.org/10.1365/s10337-007-0328-1
Savić G, Zečević M, Jocić B, Živanović L. Validation of an HPLC method for the determination of valclecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers (vol 66, pg 29, 2007). in Chromatographia. 2007;66(3-4):297-297.
doi:10.1365/s10337-007-0328-1 .
Savić, G., Zečević, Mira, Jocić, B., Živanović, Lj., "Validation of an HPLC method for the determination of valclecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers (vol 66, pg 29, 2007)" in Chromatographia, 66, no. 3-4 (2007):297-297,
https://doi.org/10.1365/s10337-007-0328-1 . .

Validation of an HPLC method for the determination of valdecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers

Savić, G.; Zečević, Mira; Jocić, B.; Živanović, Lj.

(Vieweg, Wiesbaden, 2007)

TY  - JOUR
AU  - Savić, G.
AU  - Zečević, Mira
AU  - Jocić, B.
AU  - Živanović, Lj.
PY  - 2007
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/975
AB  - An HPLC method has been developed for the separation of valdecoxib and a degradation product consisting of alpha and beta-N-lactosyl sulfonamide, i.e. alpha and beta anomers (SC-77852). Best results were achieved with a Chromolith Performance RP-18e column (100 mm x 4.6 mm), macropore size 2 pm, mesopore size 13 nm, with an eluent of methanol:water containing a 1% solution of TEA (36:64 v/v), pH 7.4 (adjusted with 85% orthophosphoric acid), at 22 degrees C. Detection was at 220 nm. The method was validated for its selectivity, linearity, precision (repeatability) and robustness. Quantitation and detection limits were determined for both valdecoxib and SC-77852. Method robustness was further evaluated by performing 2 3 full factorial design experiments. The final step, optimisation of the variables, was performed using response surface design. The validated method was used for assay of valdecoxib and SC77852 in Bextra((R)) film-coated tablets.
PB  - Vieweg, Wiesbaden
T2  - Chromatographia
T1  - Validation of an HPLC method for the determination of valdecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers
VL  - 66
IS  - 1-2
SP  - 29
EP  - 35
DO  - 10.1365/s10337-007-0276-9
ER  - 
@article{
author = "Savić, G. and Zečević, Mira and Jocić, B. and Živanović, Lj.",
year = "2007",
abstract = "An HPLC method has been developed for the separation of valdecoxib and a degradation product consisting of alpha and beta-N-lactosyl sulfonamide, i.e. alpha and beta anomers (SC-77852). Best results were achieved with a Chromolith Performance RP-18e column (100 mm x 4.6 mm), macropore size 2 pm, mesopore size 13 nm, with an eluent of methanol:water containing a 1% solution of TEA (36:64 v/v), pH 7.4 (adjusted with 85% orthophosphoric acid), at 22 degrees C. Detection was at 220 nm. The method was validated for its selectivity, linearity, precision (repeatability) and robustness. Quantitation and detection limits were determined for both valdecoxib and SC-77852. Method robustness was further evaluated by performing 2 3 full factorial design experiments. The final step, optimisation of the variables, was performed using response surface design. The validated method was used for assay of valdecoxib and SC77852 in Bextra((R)) film-coated tablets.",
publisher = "Vieweg, Wiesbaden",
journal = "Chromatographia",
title = "Validation of an HPLC method for the determination of valdecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers",
volume = "66",
number = "1-2",
pages = "29-35",
doi = "10.1365/s10337-007-0276-9"
}
Savić, G., Zečević, M., Jocić, B.,& Živanović, Lj.. (2007). Validation of an HPLC method for the determination of valdecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers. in Chromatographia
Vieweg, Wiesbaden., 66(1-2), 29-35.
https://doi.org/10.1365/s10337-007-0276-9
Savić G, Zečević M, Jocić B, Živanović L. Validation of an HPLC method for the determination of valdecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers. in Chromatographia. 2007;66(1-2):29-35.
doi:10.1365/s10337-007-0276-9 .
Savić, G., Zečević, Mira, Jocić, B., Živanović, Lj., "Validation of an HPLC method for the determination of valdecoxib and its degradation product: a mixture of alpha- and beta-n-lactosyl sulfonamide anomers" in Chromatographia, 66, no. 1-2 (2007):29-35,
https://doi.org/10.1365/s10337-007-0276-9 . .
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6

Investigation of chromatographic conditions for the separation of ofloxacin and its degradation products

Živanović, Lj.; Zigić, G.; Zečević, Mira

(Elsevier Science BV, Amsterdam, 2006)

TY  - JOUR
AU  - Živanović, Lj.
AU  - Zigić, G.
AU  - Zečević, Mira
PY  - 2006
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/814
AB  - A sensitive, precise, and accurate reversed-phase high-performance liquid chromatography (RP-HPLC) method was developed and validated for simultaneous determination of fluoroquinolone antibacterial ofloxacin and its degradation products: decarboxy ofloxacin, 9-piperazino ofloxacin, des-methyl ofloxacin, and ofloxacin-N-oxide. The proposed RP-HPLC method allowed separation of all five compounds simultaneously with the total time of the analysis not more than 15 min. The relative standard deviation (RSD) values for quantification of DOF, POF, MOF, OF, and NOF were of 0.77, 0.58, 0.51, 0.10, and 0.70%, respectively, indicating a good precision of the method. The limits of detection for DOF, POF, MOF, OF, and NOF were 0.10, 0.13, 0.06, 0.03, and 0.03 mu g mL(-1), respectively. The described method can be used for simultaneous identification and quantification of all analysed compounds in different pharmaceutical formulations.
PB  - Elsevier Science BV, Amsterdam
T2  - Journal of Chromatography A
T1  - Investigation of chromatographic conditions for the separation of ofloxacin and its degradation products
VL  - 1119
IS  - 1-2
SP  - 224
EP  - 230
DO  - 10.1016/j.chroma.2006.02.029
ER  - 
@article{
author = "Živanović, Lj. and Zigić, G. and Zečević, Mira",
year = "2006",
abstract = "A sensitive, precise, and accurate reversed-phase high-performance liquid chromatography (RP-HPLC) method was developed and validated for simultaneous determination of fluoroquinolone antibacterial ofloxacin and its degradation products: decarboxy ofloxacin, 9-piperazino ofloxacin, des-methyl ofloxacin, and ofloxacin-N-oxide. The proposed RP-HPLC method allowed separation of all five compounds simultaneously with the total time of the analysis not more than 15 min. The relative standard deviation (RSD) values for quantification of DOF, POF, MOF, OF, and NOF were of 0.77, 0.58, 0.51, 0.10, and 0.70%, respectively, indicating a good precision of the method. The limits of detection for DOF, POF, MOF, OF, and NOF were 0.10, 0.13, 0.06, 0.03, and 0.03 mu g mL(-1), respectively. The described method can be used for simultaneous identification and quantification of all analysed compounds in different pharmaceutical formulations.",
publisher = "Elsevier Science BV, Amsterdam",
journal = "Journal of Chromatography A",
title = "Investigation of chromatographic conditions for the separation of ofloxacin and its degradation products",
volume = "1119",
number = "1-2",
pages = "224-230",
doi = "10.1016/j.chroma.2006.02.029"
}
Živanović, Lj., Zigić, G.,& Zečević, M.. (2006). Investigation of chromatographic conditions for the separation of ofloxacin and its degradation products. in Journal of Chromatography A
Elsevier Science BV, Amsterdam., 1119(1-2), 224-230.
https://doi.org/10.1016/j.chroma.2006.02.029
Živanović L, Zigić G, Zečević M. Investigation of chromatographic conditions for the separation of ofloxacin and its degradation products. in Journal of Chromatography A. 2006;1119(1-2):224-230.
doi:10.1016/j.chroma.2006.02.029 .
Živanović, Lj., Zigić, G., Zečević, Mira, "Investigation of chromatographic conditions for the separation of ofloxacin and its degradation products" in Journal of Chromatography A, 1119, no. 1-2 (2006):224-230,
https://doi.org/10.1016/j.chroma.2006.02.029 . .
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40
42

Application of experimental design to the development of an HPLC method for the analysis of ochratoxin A in Triticum aestivum grain

Zečević, Mira; Minić, D; Stojšić, D.; Živanović, LJ; Ivanović, I

(Govi-Verlag Gmbh, Eschborn, 2004)

TY  - JOUR
AU  - Zečević, Mira
AU  - Minić, D
AU  - Stojšić, D.
AU  - Živanović, LJ
AU  - Ivanović, I
PY  - 2004
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/498
AB  - Ochratoxin A is a mycotoxin, a natural product of Aspergillus and Penicillium species. It can be present in grain from Triticum aestivum, (Graminae) and other starch-abundant cereals. This paper describes the investigation of ochratoxin A in grain from Triticum aestivum using a statistically optimized HPLC method. The assay was developed using two mathematical statistical models: factorial design and response surface mapping. The final step was to optimize the values of variables by response surface design. The analysis of variance 'ANOVA' method was applied to the analytical results in order to construct an adequate model. The optimal experimental conditions obtained by the response surface diagram method were: pH = 2.5, composition of the mobile phase acetonitrile: water 55:45 v/v and flow rate 1.0 ml/min. with a C18 column. Retention time and capacity factor for ochratotoxin A were 7.46 min. and 1.19, respectively.
PB  - Govi-Verlag Gmbh, Eschborn
T2  - Pharmazie
T1  - Application of experimental design to the development of an HPLC method for the analysis of ochratoxin A in Triticum aestivum grain
VL  - 59
IS  - 3
SP  - 175
EP  - 177
UR  - https://hdl.handle.net/21.15107/rcub_farfar_498
ER  - 
@article{
author = "Zečević, Mira and Minić, D and Stojšić, D. and Živanović, LJ and Ivanović, I",
year = "2004",
abstract = "Ochratoxin A is a mycotoxin, a natural product of Aspergillus and Penicillium species. It can be present in grain from Triticum aestivum, (Graminae) and other starch-abundant cereals. This paper describes the investigation of ochratoxin A in grain from Triticum aestivum using a statistically optimized HPLC method. The assay was developed using two mathematical statistical models: factorial design and response surface mapping. The final step was to optimize the values of variables by response surface design. The analysis of variance 'ANOVA' method was applied to the analytical results in order to construct an adequate model. The optimal experimental conditions obtained by the response surface diagram method were: pH = 2.5, composition of the mobile phase acetonitrile: water 55:45 v/v and flow rate 1.0 ml/min. with a C18 column. Retention time and capacity factor for ochratotoxin A were 7.46 min. and 1.19, respectively.",
publisher = "Govi-Verlag Gmbh, Eschborn",
journal = "Pharmazie",
title = "Application of experimental design to the development of an HPLC method for the analysis of ochratoxin A in Triticum aestivum grain",
volume = "59",
number = "3",
pages = "175-177",
url = "https://hdl.handle.net/21.15107/rcub_farfar_498"
}
Zečević, M., Minić, D., Stojšić, D., Živanović, L.,& Ivanović, I.. (2004). Application of experimental design to the development of an HPLC method for the analysis of ochratoxin A in Triticum aestivum grain. in Pharmazie
Govi-Verlag Gmbh, Eschborn., 59(3), 175-177.
https://hdl.handle.net/21.15107/rcub_farfar_498
Zečević M, Minić D, Stojšić D, Živanović L, Ivanović I. Application of experimental design to the development of an HPLC method for the analysis of ochratoxin A in Triticum aestivum grain. in Pharmazie. 2004;59(3):175-177.
https://hdl.handle.net/21.15107/rcub_farfar_498 .
Zečević, Mira, Minić, D, Stojšić, D., Živanović, LJ, Ivanović, I, "Application of experimental design to the development of an HPLC method for the analysis of ochratoxin A in Triticum aestivum grain" in Pharmazie, 59, no. 3 (2004):175-177,
https://hdl.handle.net/21.15107/rcub_farfar_498 .
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4

Statistical optimization of a reversed-phase liquid chromatographic method for the analysis of amiloride and hydrochlorothiazide in tablets

Zečević, Mira; Živanović, LJ; Agatonović-Kuštrin, Snežana; Ivanović, D; Maksimović, M

(Pergamon-Elsevier Science Ltd, Oxford, 2000)

TY  - JOUR
AU  - Zečević, Mira
AU  - Živanović, LJ
AU  - Agatonović-Kuštrin, Snežana
AU  - Ivanović, D
AU  - Maksimović, M
PY  - 2000
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/252
AB  - A method has been developed for the separation of hydrochlorothiazide and amiloride by high-performance liquid chromatographic (HPLC) method on a C-18 column with detection at 280 nm. The optimal conditions of separation were determined with the aid of 'window diagram' technique of Laub and Purnell. The effect of simultaneously varying the pH, proportion aqueous acetic acid and methanol in the mobile phase were studied to optimize the separation.,A response surface diagram was used to optimize the experimental conditions for the separation. The mobile phase composition that provides an acceptable resolution hydrochlorothiazide and amiloride in a short elution time is water:methanol (60:40) and pH 3.2 (pH adjusted to 3.2 with CH3COOH). A method is applied for the quantitative analysis of Moduretic((R)) tablets (Merck Sharp & Dokme International). The powdered tablets are extracted with methanol, containing caffeine as the internal standard; and assayed by comparison of peak areas after liquid chromatography.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Journal of Pharmaceutical and Biomedical Analysis
T1  - Statistical optimization of a reversed-phase liquid chromatographic method for the analysis of amiloride and hydrochlorothiazide in tablets
VL  - 22
IS  - 1
SP  - 1
EP  - 6
DO  - 10.1016/S0731-7085(99)00253-8
ER  - 
@article{
author = "Zečević, Mira and Živanović, LJ and Agatonović-Kuštrin, Snežana and Ivanović, D and Maksimović, M",
year = "2000",
abstract = "A method has been developed for the separation of hydrochlorothiazide and amiloride by high-performance liquid chromatographic (HPLC) method on a C-18 column with detection at 280 nm. The optimal conditions of separation were determined with the aid of 'window diagram' technique of Laub and Purnell. The effect of simultaneously varying the pH, proportion aqueous acetic acid and methanol in the mobile phase were studied to optimize the separation.,A response surface diagram was used to optimize the experimental conditions for the separation. The mobile phase composition that provides an acceptable resolution hydrochlorothiazide and amiloride in a short elution time is water:methanol (60:40) and pH 3.2 (pH adjusted to 3.2 with CH3COOH). A method is applied for the quantitative analysis of Moduretic((R)) tablets (Merck Sharp & Dokme International). The powdered tablets are extracted with methanol, containing caffeine as the internal standard; and assayed by comparison of peak areas after liquid chromatography.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Journal of Pharmaceutical and Biomedical Analysis",
title = "Statistical optimization of a reversed-phase liquid chromatographic method for the analysis of amiloride and hydrochlorothiazide in tablets",
volume = "22",
number = "1",
pages = "1-6",
doi = "10.1016/S0731-7085(99)00253-8"
}
Zečević, M., Živanović, L., Agatonović-Kuštrin, S., Ivanović, D.,& Maksimović, M.. (2000). Statistical optimization of a reversed-phase liquid chromatographic method for the analysis of amiloride and hydrochlorothiazide in tablets. in Journal of Pharmaceutical and Biomedical Analysis
Pergamon-Elsevier Science Ltd, Oxford., 22(1), 1-6.
https://doi.org/10.1016/S0731-7085(99)00253-8
Zečević M, Živanović L, Agatonović-Kuštrin S, Ivanović D, Maksimović M. Statistical optimization of a reversed-phase liquid chromatographic method for the analysis of amiloride and hydrochlorothiazide in tablets. in Journal of Pharmaceutical and Biomedical Analysis. 2000;22(1):1-6.
doi:10.1016/S0731-7085(99)00253-8 .
Zečević, Mira, Živanović, LJ, Agatonović-Kuštrin, Snežana, Ivanović, D, Maksimović, M, "Statistical optimization of a reversed-phase liquid chromatographic method for the analysis of amiloride and hydrochlorothiazide in tablets" in Journal of Pharmaceutical and Biomedical Analysis, 22, no. 1 (2000):1-6,
https://doi.org/10.1016/S0731-7085(99)00253-8 . .
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23

Prediction of drug transfer into human milk from theoretically derived descriptors

Agatonović-Kuštrin, Snežana; Tucker, I.G; Zečević, Mira; Živanović, LJ

(Elsevier Science BV, Amsterdam, 2000)

TY  - JOUR
AU  - Agatonović-Kuštrin, Snežana
AU  - Tucker, I.G
AU  - Zečević, Mira
AU  - Živanović, LJ
PY  - 2000
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/232
AB  - The goal of this study was to develop a genetic neural network (GNN) model to predict the degree of drug transfer into breast milk, depending on the molecular structure descriptors, and to compare it with the current model. A supervised network with back-propagation learning rule and multilayer perceptron (MLP) architecture was used to correlate activity with descriptors that were preselected by a genetic algorithm. The set of 60 drug compounds and their experimentally derived MIP values used in this study were gathered from Literature. A total of 61 calculated structural features including constitutional, topological, chemical, geometrical and quantum chemical descriptors were generated for each of the 60 compounds. The MIP Values were used as the ANNs output and calculated molecular descriptors as the inputs. The best GNN model with 26 input descriptors is presented, and the chemical significance of the chosen descriptors is discussed. Strong correlation of predicted versus experimentally derived M/P values (R-2>0.96) for the best ANN model (26-5-5-1) confirms that there is a link between structure and MIP values. The strength of the link is measured by the quality of the external prediction set. With the RMS error of 0.425 and a good visual plot, the external prediction set ensures the quality of the model. Unlike previously reported models, the GNN model described here does not require experimental parameters and could potentially provide useful prediction of M/P ratio of new potential drugs and reduce the need for actual compound synthesis and experimental M/P ratio determination.
PB  - Elsevier Science BV, Amsterdam
T2  - Analytica Chimica Acta
T1  - Prediction of drug transfer into human milk from theoretically derived descriptors
VL  - 418
IS  - 2
SP  - 181
EP  - 195
UR  - https://hdl.handle.net/21.15107/rcub_farfar_232
ER  - 
@article{
author = "Agatonović-Kuštrin, Snežana and Tucker, I.G and Zečević, Mira and Živanović, LJ",
year = "2000",
abstract = "The goal of this study was to develop a genetic neural network (GNN) model to predict the degree of drug transfer into breast milk, depending on the molecular structure descriptors, and to compare it with the current model. A supervised network with back-propagation learning rule and multilayer perceptron (MLP) architecture was used to correlate activity with descriptors that were preselected by a genetic algorithm. The set of 60 drug compounds and their experimentally derived MIP values used in this study were gathered from Literature. A total of 61 calculated structural features including constitutional, topological, chemical, geometrical and quantum chemical descriptors were generated for each of the 60 compounds. The MIP Values were used as the ANNs output and calculated molecular descriptors as the inputs. The best GNN model with 26 input descriptors is presented, and the chemical significance of the chosen descriptors is discussed. Strong correlation of predicted versus experimentally derived M/P values (R-2>0.96) for the best ANN model (26-5-5-1) confirms that there is a link between structure and MIP values. The strength of the link is measured by the quality of the external prediction set. With the RMS error of 0.425 and a good visual plot, the external prediction set ensures the quality of the model. Unlike previously reported models, the GNN model described here does not require experimental parameters and could potentially provide useful prediction of M/P ratio of new potential drugs and reduce the need for actual compound synthesis and experimental M/P ratio determination.",
publisher = "Elsevier Science BV, Amsterdam",
journal = "Analytica Chimica Acta",
title = "Prediction of drug transfer into human milk from theoretically derived descriptors",
volume = "418",
number = "2",
pages = "181-195",
url = "https://hdl.handle.net/21.15107/rcub_farfar_232"
}
Agatonović-Kuštrin, S., Tucker, I.G, Zečević, M.,& Živanović, L.. (2000). Prediction of drug transfer into human milk from theoretically derived descriptors. in Analytica Chimica Acta
Elsevier Science BV, Amsterdam., 418(2), 181-195.
https://hdl.handle.net/21.15107/rcub_farfar_232
Agatonović-Kuštrin S, Tucker I, Zečević M, Živanović L. Prediction of drug transfer into human milk from theoretically derived descriptors. in Analytica Chimica Acta. 2000;418(2):181-195.
https://hdl.handle.net/21.15107/rcub_farfar_232 .
Agatonović-Kuštrin, Snežana, Tucker, I.G, Zečević, Mira, Živanović, LJ, "Prediction of drug transfer into human milk from theoretically derived descriptors" in Analytica Chimica Acta, 418, no. 2 (2000):181-195,
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