In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides' biological/pharmacological profile
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2020
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The selected diphenylacetamide derivatives were subjected to chromatographic and in silico approach in order to obtain significant information about their structure-activity relationships. As an early step in the assessment of their biological profile, drug-likeness and lead-likeness rules were performed, as well as determination of the bioactivity scores. The relationships between the obtained chromatographic parameters and the relevant software lipophilicity/pharmacokinetic/toxicity predictors of the studied derivatives were examined by linear regression and multivariate methods. Beside the satisfactory linear relationships obtained for each applied system, the multivariate methods gave more concrete relations between the analyzed parameters of biological activity. Higher similarity between the chromatographic parameters (R (M) (0), C (0)), standard measure of lipophilicity and pharmacokinetic predictors was confirmed, while the chromatographic parameter m obtained in the same condit...ions exhibits better agreement with the bioactivity scores and toxicity parameters. Also, it was observed that the values of diphenylacetamide's biological activity parameters are in the greatest extent conditioned by the polarity of the substituent presented in its molecule.
Ključne reči:
Biological activity parameters / chromatographic parameters / diphenylacetamides / drug / lead-likeness rules / multivariate methodsIzvor:
Journal of Liquid Chromatography & Related Technologies, 2020, 43, 19-20, 852-862Izdavač:
- Taylor & Francis Inc, Philadelphia
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200125 (Univerzitet u Novom Sadu, Prirodno-matematički fakultet) (RS-MESTD-inst-2020-200125)
DOI: 10.1080/10826076.2020.1835672
ISSN: 1082-6076
WoS: 000581141500001
Scopus: 2-s2.0-85094175385
Institucija/grupa
Tehnološko-metalurški fakultetTY - JOUR AU - Apostolov, Suzana AU - Mijin, Dušan AU - Petrović, Slobodan AU - Vastag, Gyongyi PY - 2020 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/9 AB - The selected diphenylacetamide derivatives were subjected to chromatographic and in silico approach in order to obtain significant information about their structure-activity relationships. As an early step in the assessment of their biological profile, drug-likeness and lead-likeness rules were performed, as well as determination of the bioactivity scores. The relationships between the obtained chromatographic parameters and the relevant software lipophilicity/pharmacokinetic/toxicity predictors of the studied derivatives were examined by linear regression and multivariate methods. Beside the satisfactory linear relationships obtained for each applied system, the multivariate methods gave more concrete relations between the analyzed parameters of biological activity. Higher similarity between the chromatographic parameters (R (M) (0), C (0)), standard measure of lipophilicity and pharmacokinetic predictors was confirmed, while the chromatographic parameter m obtained in the same conditions exhibits better agreement with the bioactivity scores and toxicity parameters. Also, it was observed that the values of diphenylacetamide's biological activity parameters are in the greatest extent conditioned by the polarity of the substituent presented in its molecule. PB - Taylor & Francis Inc, Philadelphia T2 - Journal of Liquid Chromatography & Related Technologies T1 - In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides' biological/pharmacological profile EP - 862 IS - 19-20 SP - 852 VL - 43 DO - 10.1080/10826076.2020.1835672 ER -
@article{ author = "Apostolov, Suzana and Mijin, Dušan and Petrović, Slobodan and Vastag, Gyongyi", year = "2020", abstract = "The selected diphenylacetamide derivatives were subjected to chromatographic and in silico approach in order to obtain significant information about their structure-activity relationships. As an early step in the assessment of their biological profile, drug-likeness and lead-likeness rules were performed, as well as determination of the bioactivity scores. The relationships between the obtained chromatographic parameters and the relevant software lipophilicity/pharmacokinetic/toxicity predictors of the studied derivatives were examined by linear regression and multivariate methods. Beside the satisfactory linear relationships obtained for each applied system, the multivariate methods gave more concrete relations between the analyzed parameters of biological activity. Higher similarity between the chromatographic parameters (R (M) (0), C (0)), standard measure of lipophilicity and pharmacokinetic predictors was confirmed, while the chromatographic parameter m obtained in the same conditions exhibits better agreement with the bioactivity scores and toxicity parameters. Also, it was observed that the values of diphenylacetamide's biological activity parameters are in the greatest extent conditioned by the polarity of the substituent presented in its molecule.", publisher = "Taylor & Francis Inc, Philadelphia", journal = "Journal of Liquid Chromatography & Related Technologies", title = "In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides' biological/pharmacological profile", pages = "862-852", number = "19-20", volume = "43", doi = "10.1080/10826076.2020.1835672" }
Apostolov, S., Mijin, D., Petrović, S.,& Vastag, G.. (2020). In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides' biological/pharmacological profile. in Journal of Liquid Chromatography & Related Technologies Taylor & Francis Inc, Philadelphia., 43(19-20), 852-862. https://doi.org/10.1080/10826076.2020.1835672
Apostolov S, Mijin D, Petrović S, Vastag G. In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides' biological/pharmacological profile. in Journal of Liquid Chromatography & Related Technologies. 2020;43(19-20):852-862. doi:10.1080/10826076.2020.1835672 .
Apostolov, Suzana, Mijin, Dušan, Petrović, Slobodan, Vastag, Gyongyi, "In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides' biological/pharmacological profile" in Journal of Liquid Chromatography & Related Technologies, 43, no. 19-20 (2020):852-862, https://doi.org/10.1080/10826076.2020.1835672 . .