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The evaluation of angiotensin-converting enzyme inhibitors in renal elimination with selected molecular descriptors

Procena renalne eliminacije inhibitora enzima koji konvertuje angiotensin sa odabranim molekulskim deskriptorima

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2017
2779.pdf (199.6Kb)
Authors
Trbojević, Jovana
Odović, Jadranka
Trbojević-Stanković, Jasna
Stojimirović, Biljana
Jelić, Ratomir
Article (Published version)
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Abstract
Angiotensin-converting enzyme (ACE) inhibitors modulate the function of the renin-angiotensin-aldosterone system, and they are commonly prescribed antihypertensive drugs especially in patients with renal failure. In this study, the relationships between several molecular properties of eight ACE inhibitors (enalapril, quinapril, fosinopril, ramipril, benazepril, perindopril, moexipril, trandolapril) and their renal elimination data, from relevant literature, were investigated. The 'molecular descriptors of the ACE inhibitors, which included aqueous solubility data (logS); an electronic descriptor, polar surface area (PSA);, a constitutional parameter, molecular mass (Mr); and a geometric descriptor, volume value (Vol), as well as lipophilicity descriptors (logP values), were calculated using different software packages. Simple linear regression analysis showed the best correlation between renal elimination data and lipophilicity descriptor AClogP values (R2 = 0.5742). In the next stage ...of the study, multiple linear regression was applied to assess a higher correlation between the ACE inhibitors' renal elimination data and lipophilicity, AClogP, with one additional descriptor as an independent variable. Good correlations were established between renal elimination data from the literature and the AClogP lipophilicity descriptor using the constitutional parameter (molecular mass (R2 = 0.7425)) or the geometric descriptor (volume value (R2 = 0.7224)) as an independent variable. the application of computed molecular descriptors in evaluating drug elimination is of great importance in drug research.

Inhibitori enzima koji konvertuje angiotenzin (ACE) modifikuju funkciju renin-angiotenzin-aldosteron sistema i predstavljaju često propisane lekova za sniženje pritiska, posebno kod pacijenata sa insuficijencijom bubrega. U ovom radu, za osam odabranih ACE inhibitora (enalapril, kvinapril, fosinopril, ramipril, benazepril, perindopril, moeksipril, trandolapril) ispitan je odnos između osobina njihovih molekula i njihove eliminacije putem bubrega. Za ispitivane inhibitore ACE korišć enjem različitih softverskih paketa izračunate su vrednosti nekoliko molekulskih deskriptora: rastvorljivost u vodi (logS), elektronski deskriptor - polarna površina molekula (PSA), molekulska masa (Mw), geometrijski deskriptor - volumen molekula (Vol) kao i deskriptor lipofilnosti (logP vrednosti). Primenom proste linearne regresione analize najbolja zavisnost dobijena je između podataka o eliminaciji inhibitora ACE putem bubrega i deskriptora lipofilnosti, AClogP vrednosti (R2 = 0.5742). U sledećoj fazi is...traživanja primenjena je metoda višestruke regresione analize (MLR) kako bi se dobila bolja zavisnost između podataka o eliminaciji ACE inhibitora putem bubrega i njihove lipofilnosti (AClogP vrednosti) uz primenu dodatnog molekulskog deskriptora kao nezavisno promenljive. Dobre korelacije su dobijene između podataka o eliminaciji putem bubrega i deskriptora lipofilnosti AClogP, uz primenu molekulske mase (R2 = 0.7425) ili zapremine molekula (R2 = 0.7224) kao nezavisno promenljive. Mogućnost primene izračunatih molekulskih deskriptora u proceni eliminacije lekova je od velikog značaja u njihovom istraživanju.

Keywords:
Angiotensin-converting enzyme inhibitors / lipophilicity / molecular mass / elimination / Inhibitori enzima koji konvertuje angiotenzin / lopofilnost / molekulska masa / eliminacija
Source:
Serbian Journal of Experimental and Clinical Research, 2017, 18, 2, 119-123
Publisher:
  • Univerzitet u Kragujevcu - Fakultet medicinskih nauka, Kragujevac

DOI: 10.1515/SJECR-2016-0100

ISSN: 1820-8665

Scopus: 2-s2.0-85020653167
[ Google Scholar ]
URI
http://farfar.pharmacy.bg.ac.rs/handle/123456789/2781
Collections
  • Radovi istraživača / Researchers’ publications
Institution
Pharmacy
TY  - JOUR
AU  - Trbojević, Jovana
AU  - Odović, Jadranka
AU  - Trbojević-Stanković, Jasna
AU  - Stojimirović, Biljana
AU  - Jelić, Ratomir
PY  - 2017
UR  - http://farfar.pharmacy.bg.ac.rs/handle/123456789/2781
AB  - Angiotensin-converting enzyme (ACE) inhibitors modulate the function of the renin-angiotensin-aldosterone system, and they are commonly prescribed antihypertensive drugs especially in patients with renal failure. In this study, the relationships between several molecular properties of eight ACE inhibitors (enalapril, quinapril, fosinopril, ramipril, benazepril, perindopril, moexipril, trandolapril) and their renal elimination data, from relevant literature, were investigated. The 'molecular descriptors of the ACE inhibitors, which included aqueous solubility data (logS); an electronic descriptor, polar surface area (PSA);, a constitutional parameter, molecular mass (Mr); and a geometric descriptor, volume value (Vol), as well as lipophilicity descriptors (logP values), were calculated using different software packages. Simple linear regression analysis showed the best correlation between renal elimination data and lipophilicity descriptor AClogP values (R2 = 0.5742). In the next stage of the study, multiple linear regression was applied to assess a higher correlation between the ACE inhibitors' renal elimination data and lipophilicity, AClogP, with one additional descriptor as an independent variable. Good correlations were established between renal elimination data from the literature and the AClogP lipophilicity descriptor using the constitutional parameter (molecular mass (R2 = 0.7425)) or the geometric descriptor (volume value (R2 = 0.7224)) as an independent variable. the application of computed molecular descriptors in evaluating drug elimination is of great importance in drug research.
AB  - Inhibitori enzima koji konvertuje angiotenzin (ACE) modifikuju funkciju renin-angiotenzin-aldosteron sistema i predstavljaju često propisane lekova za sniženje pritiska, posebno kod pacijenata sa insuficijencijom bubrega. U ovom radu, za osam odabranih ACE inhibitora (enalapril, kvinapril, fosinopril, ramipril, benazepril, perindopril, moeksipril, trandolapril) ispitan je odnos između osobina njihovih molekula i njihove eliminacije putem bubrega. Za ispitivane inhibitore ACE korišć enjem različitih softverskih paketa izračunate su vrednosti nekoliko molekulskih deskriptora: rastvorljivost u vodi (logS), elektronski deskriptor - polarna površina molekula (PSA), molekulska masa (Mw), geometrijski deskriptor - volumen molekula (Vol) kao i deskriptor lipofilnosti (logP vrednosti). Primenom proste linearne regresione analize najbolja zavisnost dobijena je između podataka o eliminaciji inhibitora ACE putem bubrega i deskriptora lipofilnosti, AClogP vrednosti (R2 = 0.5742). U sledećoj fazi istraživanja primenjena je metoda višestruke regresione analize (MLR) kako bi se dobila bolja zavisnost između podataka o eliminaciji ACE inhibitora putem bubrega i njihove lipofilnosti (AClogP vrednosti) uz primenu dodatnog molekulskog deskriptora kao nezavisno promenljive. Dobre korelacije su dobijene između podataka o eliminaciji putem bubrega i deskriptora lipofilnosti AClogP, uz primenu molekulske mase (R2 = 0.7425) ili zapremine molekula (R2 = 0.7224) kao nezavisno promenljive. Mogućnost primene izračunatih molekulskih deskriptora u proceni eliminacije lekova je od velikog značaja u njihovom istraživanju.
PB  - Univerzitet u Kragujevcu - Fakultet medicinskih nauka, Kragujevac
T2  - Serbian Journal of Experimental and Clinical Research
T1  - The evaluation of angiotensin-converting enzyme inhibitors in renal elimination with selected molecular descriptors
T1  - Procena renalne eliminacije inhibitora enzima koji konvertuje angiotensin sa odabranim molekulskim deskriptorima
VL  - 18
IS  - 2
SP  - 119
EP  - 123
DO  - 10.1515/SJECR-2016-0100
ER  - 
@article{
author = "Trbojević, Jovana and Odović, Jadranka and Trbojević-Stanković, Jasna and Stojimirović, Biljana and Jelić, Ratomir",
year = "2017",
url = "http://farfar.pharmacy.bg.ac.rs/handle/123456789/2781",
abstract = "Angiotensin-converting enzyme (ACE) inhibitors modulate the function of the renin-angiotensin-aldosterone system, and they are commonly prescribed antihypertensive drugs especially in patients with renal failure. In this study, the relationships between several molecular properties of eight ACE inhibitors (enalapril, quinapril, fosinopril, ramipril, benazepril, perindopril, moexipril, trandolapril) and their renal elimination data, from relevant literature, were investigated. The 'molecular descriptors of the ACE inhibitors, which included aqueous solubility data (logS); an electronic descriptor, polar surface area (PSA);, a constitutional parameter, molecular mass (Mr); and a geometric descriptor, volume value (Vol), as well as lipophilicity descriptors (logP values), were calculated using different software packages. Simple linear regression analysis showed the best correlation between renal elimination data and lipophilicity descriptor AClogP values (R2 = 0.5742). In the next stage of the study, multiple linear regression was applied to assess a higher correlation between the ACE inhibitors' renal elimination data and lipophilicity, AClogP, with one additional descriptor as an independent variable. Good correlations were established between renal elimination data from the literature and the AClogP lipophilicity descriptor using the constitutional parameter (molecular mass (R2 = 0.7425)) or the geometric descriptor (volume value (R2 = 0.7224)) as an independent variable. the application of computed molecular descriptors in evaluating drug elimination is of great importance in drug research., Inhibitori enzima koji konvertuje angiotenzin (ACE) modifikuju funkciju renin-angiotenzin-aldosteron sistema i predstavljaju često propisane lekova za sniženje pritiska, posebno kod pacijenata sa insuficijencijom bubrega. U ovom radu, za osam odabranih ACE inhibitora (enalapril, kvinapril, fosinopril, ramipril, benazepril, perindopril, moeksipril, trandolapril) ispitan je odnos između osobina njihovih molekula i njihove eliminacije putem bubrega. Za ispitivane inhibitore ACE korišć enjem različitih softverskih paketa izračunate su vrednosti nekoliko molekulskih deskriptora: rastvorljivost u vodi (logS), elektronski deskriptor - polarna površina molekula (PSA), molekulska masa (Mw), geometrijski deskriptor - volumen molekula (Vol) kao i deskriptor lipofilnosti (logP vrednosti). Primenom proste linearne regresione analize najbolja zavisnost dobijena je između podataka o eliminaciji inhibitora ACE putem bubrega i deskriptora lipofilnosti, AClogP vrednosti (R2 = 0.5742). U sledećoj fazi istraživanja primenjena je metoda višestruke regresione analize (MLR) kako bi se dobila bolja zavisnost između podataka o eliminaciji ACE inhibitora putem bubrega i njihove lipofilnosti (AClogP vrednosti) uz primenu dodatnog molekulskog deskriptora kao nezavisno promenljive. Dobre korelacije su dobijene između podataka o eliminaciji putem bubrega i deskriptora lipofilnosti AClogP, uz primenu molekulske mase (R2 = 0.7425) ili zapremine molekula (R2 = 0.7224) kao nezavisno promenljive. Mogućnost primene izračunatih molekulskih deskriptora u proceni eliminacije lekova je od velikog značaja u njihovom istraživanju.",
publisher = "Univerzitet u Kragujevcu - Fakultet medicinskih nauka, Kragujevac",
journal = "Serbian Journal of Experimental and Clinical Research",
title = "The evaluation of angiotensin-converting enzyme inhibitors in renal elimination with selected molecular descriptors, Procena renalne eliminacije inhibitora enzima koji konvertuje angiotensin sa odabranim molekulskim deskriptorima",
volume = "18",
number = "2",
pages = "119-123",
doi = "10.1515/SJECR-2016-0100"
}
Trbojević J, Odović J, Trbojević-Stanković J, Stojimirović B, Jelić R. Procena renalne eliminacije inhibitora enzima koji konvertuje angiotensin sa odabranim molekulskim deskriptorima. Serbian Journal of Experimental and Clinical Research. 2017;18(2):119-123
Trbojević, J., Odović, J., Trbojević-Stanković, J., Stojimirović, B.,& Jelić, R. (2017). Procena renalne eliminacije inhibitora enzima koji konvertuje angiotensin sa odabranim molekulskim deskriptorima.
Serbian Journal of Experimental and Clinical ResearchUniverzitet u Kragujevcu - Fakultet medicinskih nauka, Kragujevac., 18(2), 119-123.
https://doi.org/10.1515/SJECR-2016-0100
Trbojević Jovana, Odović Jadranka, Trbojević-Stanković Jasna, Stojimirović Biljana, Jelić Ratomir, "Procena renalne eliminacije inhibitora enzima koji konvertuje angiotensin sa odabranim molekulskim deskriptorima" 18, no. 2 (2017):119-123,
https://doi.org/10.1515/SJECR-2016-0100 .

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