scholarly journals Effect of drug lipophilicity and polar surface area on iontophoretic transdermal absorption.

2001 ◽  
Vol 16 (5) ◽  
pp. 419-423
Author(s):  
Yoshikazu Tashiro ◽  
Mari Sami ◽  
Shozo Shichibe ◽  
Yasuki Kato ◽  
Eiji Hayakawa ◽  
...  
Keyword(s):  
Surface Area ◽  
Polar Surface Area ◽  
Polar Surface ◽  
Transdermal Absorption

Discovery of a Potent Free Fatty Acid 1 Receptor Agonist with Low Lipophilicity, Low Polar Surface Area, and Robust in Vivo Efficacy

2016 ◽  
Vol 59 (6) ◽  
pp. 2841-2846 ◽  
Author(s):  
Steffen V. F. Hansen ◽  
Elisabeth Christiansen ◽  
Christian Urban ◽  
Brian D. Hudson ◽  
Claire J. Stocker ◽  
...  
Keyword(s):  
Fatty Acid ◽  
Free Fatty Acid ◽  
Surface Area ◽  
Receptor Agonist ◽  
Polar Surface Area ◽  
In Vivo Efficacy ◽  
Polar Surface

scholarly journals The effect of the solvent nature on the quinoline derivatives physicochemical characteristics

2019 ◽  
Vol 60 (11) ◽  
pp. 31-39
Author(s):  
Vladimir V. Shcherbakov ◽  
◽  
Svetlana V. Kurbatova ◽  
Margarita N. Zemtsova ◽  
◽  
...  
Keyword(s):  
Dipole Moment ◽  
Surface Area ◽  
Chemical Nature ◽  
Solvation Energy ◽  
Biologically Active ◽  
Quinoline Derivatives ◽  
Polar Surface Area ◽  
Polar Surface ◽  
Solvent Nature ◽  
Derivatives Of

The influence of the solvent nature on some physicochemical parameters of the quinoline derivatives molecules is investigated. It was noted that a variety of intermolecular interactions arising between the dissolved substance and the solvent and often accompanied by the phenomena of solvation, association, etc. leads to a variety of structural and energy changes in such systems and complicating their description. The most urgent problems of solutions include issues related to the solubility and bioavailability of biologically active compounds and drugs, the study of their ability to dissolve, the permeability of biological barriers, targeted delivery, etc., as well as the problems associated with the study of sorption of organic compounds from aqueous-organic eluents, for example, in liquid chromatography. Derivatives of quinoline (4-carboxy- and 4-aminoquinoline), known as potential drugs with various types of pharmacological action, were used as research objects. Using quantum chemical calculations, the dipole moment of the amino and carboxy derivatives of quinoline was determined, and the data obtained for vacuum and in solvents of various chemical nature were compared. A significant effect of solvent polarity on the dipole moment of quinoline derivatives dissolved in these solvents was found. The values of the solvation energy of quinoline derivatives in solvents of various chemical nature are calculated. It is shown that a change in the solvation energy is determined both by the structure of the molecules of the quinoline derivatives and by the polarity of the solvent. A nonlinear change in the energy of solvation with a change in the polarity of the solvent is established. A comparison is made of the values of the quinoline derivatives molecules polar surface area in solvents of various chemical nature. It was found that the polar surface area of the studied compounds changes slightly with a change in the nature of the solvent.

Polar Surface Area

2016 ◽  
Author(s):  
Derek R. Buckle ◽  
Paul W. Erhardt ◽  
C. Robin Ganellin ◽  
Toshi Kobayashi ◽  
Thomas J. Perun ◽  
...  
Keyword(s):  
Surface Area ◽  
Polar Surface Area ◽  
Polar Surface

Anti-nitric oxide production activity of isothiocyanates correlates with their polar surface area rather than their lipophilicity

2009 ◽  
Vol 44 (12) ◽  
pp. 4931-4936 ◽  
Author(s):  
Toshiro Noshita ◽  
Yumi Kidachi ◽  
Hirokazu Funayama ◽  
Hiromasa Kiyota ◽  
Hideaki Yamaguchi ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Surface Area ◽  
Nitric Oxide Production ◽  
Polar Surface Area ◽  
Polar Surface ◽  
Oxide Production ◽  
Production Activity

Synthesis of 3,5-Disubstituted Isoxazoles Containing Privileged Substructures with a Diverse Display of Polar Surface Area

2017 ◽  
Vol 19 (6) ◽  
pp. 407-413 ◽  
Author(s):  
Mingi Kim ◽  
Yoon Soo Hwang ◽  
Wansang Cho ◽  
Seung Bum Park
Keyword(s):  
Surface Area ◽  
Polar Surface Area ◽  
Polar Surface

Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases

2018 ◽  
Vol 41 (7) ◽  
Author(s):  
See-Chuan Yam ◽  
Sharifuddin Md. Zain ◽  
Vannajan Sanghiran Lee ◽  
Khian-Hooi Chew
Keyword(s):  
Surface Area ◽  
Polar Surface Area ◽  
Polar Surface ◽  
Dna And Rna

scholarly journals Evaluation of molecular target of ademol by chemoinformatic method

2021 ◽  
Vol 17 (7) ◽  
pp. 37-41
Author(s):  
S.I. Semenenko ◽  
A.I. Semenenko ◽  
R.G. Redkin ◽  
I.F. Semenenko
Keyword(s):  
Surface Area ◽  
Blood Brain Barrier ◽  
Software Package ◽  
Brain Barrier ◽  
Glutamate Excitotoxicity ◽  
Polar Surface Area ◽  
Polar Surface ◽  
Computing Platform ◽  
Blood Brain ◽  
Β Blockers

Background. Glutamate excitotoxicity and intracranial hypertension are potential targets for possible developments of pathogenetic therapy of brain lesions, in particular those associated with high intracranial pressure. The purpose of the work: using chemoinformatic methods to justify the intravenous use of ademol, to detect the ability of ademol to block β-adrenergic receptors, as well as to assess the possibility of its passage through the blood-brain barrier in terms of drug-likeness and bioavailability criteria. Materials and methods. All calculations of molecular descriptors were made using the software package SIB Swiss Institute of Bioinformatics, computing platform and Molinspiration Cheminformatics v2016.09, available online. Results. The molecular weight of ademol does not exceed 500, the average lipophilicity value calculated using software package is in the acceptable range for the above compounds. For ademol, the value of LogP is 2,736, which is higher than that of rimantadine (2,456), but lower than that of propranolol (2,967). The total polar surface area is calculated based on the methodology developed by Ertl et al. in the form of contributions of the sum of the planes of O- and N-atoms etc., as a part of the functional groups of polar fragments. To predict ademol pe-netration through the blood-brain barrier, descriptors calculated in silico were used — average lipophilicity, which appeared to be close to previously described lipophilicity coefficient in a mixture of octanol and phosphate buffer, and the total polar surface area of mo-lecules. Affinity correlation (LogKi, nM) with polarity for known β-blockers and ademol is described as a second-degree parabolic polynomial function. Conclusions. A model of affinity correlation with lipophilicity for a number of β-blockers was created and the affinity of ademol is predicted, which is close to that of high-affi-nity non-selective β-blockers.

Sign in / Sign up

Export Citation Format

Share Document