scholarly journals Conformational preferences of fluorine-containing agrochemicals and their implications for lipophilicity prediction

2020 ◽  
Vol 16 ◽  
pp. 2469-2476
Author(s):  
Daniela Rodrigues Silva ◽  
Joyce K Daré ◽  
Matheus P Freitas
Keyword(s):  
Organic Chemistry ◽  
Partition Coefficients ◽  
Molecular Conformation ◽  
Dipole Moments ◽  
Biological Properties ◽  
Molecular Dipole ◽  
Conformational Preferences ◽  
Environmental Properties ◽  
Physicochemical And Biological Properties ◽  
Lipophilicity Prediction

Molecular polarity governs lipophilicity, which in turn determines important agrochemical and environmental properties, such as soil sorption and bioconcentration of organic compounds. Since the C–F bond is the most polar in organic chemistry, the orientation of fluorine substituents originating from the rotation around C–C(F) bonds should affect the polarity and, consequently, the physicochemical and biological properties of fluorine-containing agrochemicals. Accordingly, this study aims to determine the most likely conformers of some fluorine-containing agrochemicals and to correlate their molecular dipole moments with the respective n-octanol/water partition coefficients (log P), in order to investigate the dependence of the lipophilicity with the molecular conformation.

scholarly journals Conformational Preferences of Fluorine-Containing Agrochemicals and their Implications for Lipophilicity Prediction

2020 ◽  
Author(s):  
Daniela R Silva ◽  
Joyce K Daré ◽  
Matheus P Freitas
Keyword(s):  
Organic Chemistry ◽  
Partition Coefficients ◽  
Molecular Conformation ◽  
Dipole Moments ◽  
Biological Properties ◽  
Molecular Dipole ◽  
Conformational Preferences ◽  
Environmental Properties ◽  
Physicochemical And Biological Properties ◽  
Lipophilicity Prediction

Molecular polarity governs lipophilicity, which in turn determines important agrochemical and environmental properties, such as soil sorption and bioconcentration of organic compounds. Since the C–F bond is the most polar in organic chemistry, the orientation of fluorine substituents originated from the rotation around C–C(F) bonds should affect the polarity and, consequently, the physicochemical and biological properties of fluorine-containing agrochemicals. Accordingly, this study aims to determine the most-likely conformers of some fluorine-containing agrochemicals and correlate their molecular dipole moments with the respective n-octanol/water partition coefficients (log P), in order to investigate the dependence of the lipophilicity with the molecular conformation.

scholarly journals The Influence of Bloom Index, Endotoxin Levels and Polyethylene Glycol Succinimidyl Glutarate Crosslinking on the Physicochemical and Biological Properties of Gelatin Biomaterials

Biomolecules ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 1003
Author(s):  
Zhuning Wu ◽  
Stefanie H. Korntner ◽  
Jos Olijve ◽  
Anne Maria Mullen ◽  
Dimitios I. Zeugolis
Keyword(s):  
Elastic Modulus ◽  
Polyethylene Glycol ◽  
Enzymatic Degradation ◽  
Structural Integrity ◽  
Biological Response ◽  
Biological Properties ◽  
Compression Stress ◽  
Free Amine ◽  
Amine Content ◽  
Physicochemical And Biological Properties

In the medical device sector, bloom index and residual endotoxins should be controlled, as they are crucial regulators of the device’s physicochemical and biological properties. It is also imperative to identify a suitable crosslinking method to increase mechanical integrity, without jeopardising cellular functions of gelatin-based devices. Herein, gelatin preparations with variable bloom index and endotoxin levels were used to fabricate non-crosslinked and polyethylene glycol succinimidyl glutarate crosslinked gelatin scaffolds, the physicochemical and biological properties of which were subsequently assessed. Gelatin preparations with low bloom index resulted in hydrogels with significantly (p < 0.05) lower compression stress, elastic modulus and resistance to enzymatic degradation, and significantly higher (p < 0.05) free amine content than gelatin preparations with high bloom index. Gelatin preparations with high endotoxin levels resulted in films that induced significantly (p < 0.05) higher macrophage clusters than gelatin preparations with low endotoxin level. Our data suggest that the bloom index modulates the physicochemical properties, and the endotoxin content regulates the biological response of gelatin biomaterials. Although polyethylene glycol succinimidyl glutarate crosslinking significantly (p < 0.05) increased compression stress, elastic modulus and resistance to enzymatic degradation, and significantly (p < 0.05) decreased free amine content, at the concentration used, it did not provide sufficient structural integrity to support cell culture. Therefore, the quest for the optimal gelatin crosslinker continues.

The depolymerization of chitosan: effects on physicochemical and biological properties

2004 ◽  
Vol 281 (1-2) ◽  
pp. 45-54 ◽  
Author(s):  
Shirui Mao ◽  
Xintao Shuai ◽  
Florian Unger ◽  
Michael Simon ◽  
Dianzhou Bi ◽  
...  
Keyword(s):  
Biological Properties ◽  
Physicochemical And Biological Properties

Rational design and fabrication of a β-dicalcium silicate-based multifunctional cement with potential for root canal filling treatment

2014 ◽  
Vol 2 (24) ◽  
pp. 3830-3838 ◽  
Author(s):  
Xianyan Yang ◽  
Min Liu ◽  
Yu Zhao ◽  
Hongyu Jia ◽  
Sanzhong Xu ◽  
...  
Keyword(s):  
Root Canal ◽  
Rational Design ◽  
Biological Properties ◽  
Dicalcium Silicate ◽  
Root Canal Therapy ◽  
Root Canal Filling ◽  
Physicochemical And Biological Properties

Gypsum-introduced, CaO-rich dicalcium silicate-based cements exhibit multifunctional physicochemical and biological properties and meet some challenging criteria in root canal therapy.

The Molecular Diversity Scope of Oxindole derivatives in Organic Synthesis.

2021 ◽  
Vol 25 ◽  
Author(s):  
Ghodsi Mohammadi Ziarani ◽  
Fatemeh Javadi ◽  
Fatemeh Mohajer
Keyword(s):  
Organic Chemistry ◽  
Organic Synthesis ◽  
Molecular Diversity ◽  
Biological Properties ◽  
Organic Reactions ◽  
Microbial Properties ◽  
Anti Cancer

: The role of oxindole derivatives is discussed as starting materials in diverse organic reactions including two and more components between the years 2014 until 2020. Oxindoles are famous because of their biological properties for instance chromanone-fused polycyclic pyrrolidinyl-dispirooxindoles, functionalized polycyclic spiro-fused carbocyclicoxindole, and 3,3-disubstituted oxindoles have anti-cancer, anti-tumor, and anti-microbial properties, respectively. Therefore, various methods for synthesizing the oxindole structures have received more attention in organic chemistry.

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