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In silico investigation of the relation between calcium channel blockers’ molecular descriptors and oral bioavailability data

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2019
Authors
Odović, Jadranka
Article (Published version)
Metadata
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Abstract
Calcium channel blockers are commonly prescribed antihypertensive drugs. In this study, nine calcium channel blockers (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to evaluate the relationship between their molecular properties and oral bioavailability data collected from relevant literature. Several molecular descriptors of calcium channel blockers: lipophilicity descriptors, different logP values (AlogPs, AClogP, AB/logP, milogP, AlogP, MlogP, KOWWINlogP, XLOGP2, XLOGP3), aqueous solubility data (logS), electronic descriptor - polar surface area (PSA), constitutional parameter - molecular weight (Mw), geometric descriptor - volume value (Vol), acidity descriptor (pKa) were calculated using different software packages. The relationships between computed molecular descriptors and literature-obtained oral bioavailability data were firstly investigated using simple linear regression analysis showing relat...ively poor correlations with R 2 & 0.6. In continuation, multiple linear regression was applied to achieve higher correlation between calcium channel blockers’ oral bioavailability and their molecular properties, on the first place lipophilicity and one additional, molecular descriptor. The best correlations were established between calcium channel blockers’ oral bioavailability and their lipophilicity data (milogP or KOWWINlogP) with application of acidity descriptor as additional independent variable (R 2 = 0.783 and R 2 = 0.826). Application of computed molecular descriptors in evaluating drugs bioavailability was checked on three additional, fourth generation CCBs, cilnidipine, lacidipine, lercandipine.

Keywords:
Acidity / Calcium channel blockers / Lipophilicity / Oral bioavailability
Source:
Bulgarian Chemical Communications, 2019, 51, 1, 60-65
Publisher:
  • Bulgarian Academy of Sciences
Funding / projects:
  • Development of micro- and nanosystems as carriers for drugs with anti-inflammatory effect and methods for their characterization (RS-34031)

ISSN: 0861-9808

Scopus: 2-s2.0-85065140609
[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_farfar_3285
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/3285
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - JOUR
AU  - Odović, Jadranka
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3285
AB  - Calcium channel blockers are commonly prescribed antihypertensive drugs. In this study, nine calcium channel blockers (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to evaluate the relationship between their molecular properties and oral bioavailability data collected from relevant literature. Several molecular descriptors of calcium channel blockers: lipophilicity descriptors, different logP values (AlogPs, AClogP, AB/logP, milogP, AlogP, MlogP, KOWWINlogP, XLOGP2, XLOGP3), aqueous solubility data (logS), electronic descriptor - polar surface area (PSA), constitutional parameter - molecular weight (Mw), geometric descriptor - volume value (Vol), acidity descriptor (pKa) were calculated using different software packages. The relationships between computed molecular descriptors and literature-obtained oral bioavailability data were firstly investigated using simple linear regression analysis showing relatively poor correlations with R 2 & 0.6. In continuation, multiple linear regression was applied to achieve higher correlation between calcium channel blockers’ oral bioavailability and their molecular properties, on the first place lipophilicity and one additional, molecular descriptor. The best correlations were established between calcium channel blockers’ oral bioavailability and their lipophilicity data (milogP or KOWWINlogP) with application of acidity descriptor as additional independent variable (R 2 = 0.783 and R 2 = 0.826). Application of computed molecular descriptors in evaluating drugs bioavailability was checked on three additional, fourth generation CCBs, cilnidipine, lacidipine, lercandipine.
PB  - Bulgarian Academy of Sciences
T2  - Bulgarian Chemical Communications
T1  - In silico investigation of the relation between calcium channel blockers’ molecular descriptors and oral bioavailability data
VL  - 51
IS  - 1
SP  - 60
EP  - 65
UR  - https://hdl.handle.net/21.15107/rcub_farfar_3285
ER  - 
@article{
author = "Odović, Jadranka",
year = "2019",
abstract = "Calcium channel blockers are commonly prescribed antihypertensive drugs. In this study, nine calcium channel blockers (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to evaluate the relationship between their molecular properties and oral bioavailability data collected from relevant literature. Several molecular descriptors of calcium channel blockers: lipophilicity descriptors, different logP values (AlogPs, AClogP, AB/logP, milogP, AlogP, MlogP, KOWWINlogP, XLOGP2, XLOGP3), aqueous solubility data (logS), electronic descriptor - polar surface area (PSA), constitutional parameter - molecular weight (Mw), geometric descriptor - volume value (Vol), acidity descriptor (pKa) were calculated using different software packages. The relationships between computed molecular descriptors and literature-obtained oral bioavailability data were firstly investigated using simple linear regression analysis showing relatively poor correlations with R 2 & 0.6. In continuation, multiple linear regression was applied to achieve higher correlation between calcium channel blockers’ oral bioavailability and their molecular properties, on the first place lipophilicity and one additional, molecular descriptor. The best correlations were established between calcium channel blockers’ oral bioavailability and their lipophilicity data (milogP or KOWWINlogP) with application of acidity descriptor as additional independent variable (R 2 = 0.783 and R 2 = 0.826). Application of computed molecular descriptors in evaluating drugs bioavailability was checked on three additional, fourth generation CCBs, cilnidipine, lacidipine, lercandipine.",
publisher = "Bulgarian Academy of Sciences",
journal = "Bulgarian Chemical Communications",
title = "In silico investigation of the relation between calcium channel blockers’ molecular descriptors and oral bioavailability data",
volume = "51",
number = "1",
pages = "60-65",
url = "https://hdl.handle.net/21.15107/rcub_farfar_3285"
}
Odović, J.. (2019). In silico investigation of the relation between calcium channel blockers’ molecular descriptors and oral bioavailability data. in Bulgarian Chemical Communications
Bulgarian Academy of Sciences., 51(1), 60-65.
https://hdl.handle.net/21.15107/rcub_farfar_3285
Odović J. In silico investigation of the relation between calcium channel blockers’ molecular descriptors and oral bioavailability data. in Bulgarian Chemical Communications. 2019;51(1):60-65.
https://hdl.handle.net/21.15107/rcub_farfar_3285 .
Odović, Jadranka, "In silico investigation of the relation between calcium channel blockers’ molecular descriptors and oral bioavailability data" in Bulgarian Chemical Communications, 51, no. 1 (2019):60-65,
https://hdl.handle.net/21.15107/rcub_farfar_3285 .

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