Article
Spectroscopy
Andrzej Czyrski
Summary: This study investigated the apparent partition coefficients of two amphoteric drugs, levofloxacin and ciprofloxacin, and found that both drugs were lipophilic. The neutral forms dominated in the conditions relevant to intestinal absorption.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Environmental Sciences
Tim Hofer, Oddvar Myhre, Johanna Peltola-Thies, Doris Hirmann
Summary: The MamTKDB 1.0 database collects a large amount of data on elimination half-lives of xenobiotics, with a focus on humans and rats, showing differences in study compartments and metabolites followed. Emphasis is placed on verifying bioaccumulation potential through repeated experiments. Most substances meet criteria for further bioaccumulation assessment and testing, with Per- and polyfluoroalkyl substances (PFAS) standing out for their characteristics.
ENVIRONMENT INTERNATIONAL
(2021)
Article
Biochemistry & Molecular Biology
Qiaozhuo Wu, Shubin Yang, Qingzhong Li
Summary: This passage describes the chemical reaction between malondialdehyde and triel bonds, and analyzes the influence between different atoms. The triel bond formed by the hydroxyl oxygen enhances the intramolecular hydrogen bond and promotes proton transfer, while the triel bond formed by the carbonyl oxygen weakens the hydrogen bond and inhibits proton transfer.
Article
Chemistry, Physical
Sabtanti Harimurti, Wasiti Puji Rahayu, Hayu Ikfini, Hari Widada, Salmah Orbayinah, Andy Eko Wibowo, Kiki Adi Kurnia
Summary: This study aims to determine the effectiveness of re-maceration on the purification of GVT-0 and the impact of pH and the polarity index of organic solvents on the partition coefficient. The results show that the purification process was successful and pH values and solvent polarity index have an effect on the partition coefficient.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Applied
Caixin Zhao, Kai Chen, Weiwei Yang, Zhiyun Zhang, Da-Hui Qu
Summary: This study reports on the reversible mechanochromic luminescence property of (dibenzo[a,c]phenazine-9,14-diylbis (4,1-phenylene))dimethanol (DPAC-OH). The photoluminescent color changes from blue to blue-green upon grinding and can be restored upon slow solvent evaporation. The role of hydrogen bonding in DPAC-OH is further demonstrated using the control sample 9,14-bis(4-(methoxymethyl)phenyl)9,14-dihydrodibenzo[a,c]phenazine (DPAC-OCH3). The mechanochromic phenomenon is attributed to the vibration-induced emission (VIE) mechanism and the presence of hydrogen bonding interactions.
Article
Pharmacology & Pharmacy
Ana L. Coutinho, Rodrigo Cristofoletti, Fang Wu, Abdullah Al Shoyaib, Jennifer Dressman, James E. Polli
Summary: In this study, a reliable method using reverse phase high performance liquid chromatography (RP-HPLC) was developed to measure the logP of drugs. Calibration curves at pH 6 and 9 were created using reference standards with well-established logP values, and the logP of twelve common drugs was measured. The results showed general agreement with other HPLC-based literature logP values, indicating the potential of this method to provide reliable logP values of commonly used drugs.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Chemistry, Medicinal
Takuya Oguma, Shota Uehara, Kenji Nakahara, Yuya Okuyama, Kouki Fuchino, Naoyuki Suzuki, Yukiko Kan, Naoki Kanegawa, Yuki Ogata, Ken-ichi Kusakabe
Summary: Passive membrane permeability and active transport process are crucial for blood-brain barrier penetration. P-glycoprotein (P-gp), a well-known transporter, acts as the primary gatekeeper with broad substrate specificity. Intramolecular hydrogen bonding (IMHB) has been found effective in enhancing passive permeability and impairing P-gp recognition.
ACS MEDICINAL CHEMISTRY LETTERS
(2023)
Article
Medicine, Legal
Madison Schackmuth, Sarah Kerrigan
Summary: Partition coefficients (Log P) for 19 fentalogs were determined using the shake-flask method and LC-MS/MS, and compared with computationally derived data from six different software sources. The experimental and computational Log P values showed a high correlation. Substructure-based modeling and property-based topological approaches aligned more closely with experimental Log P values. LC-MS/MS was also used to estimate pK(a) values for fentalogs with no previous data. In silico methods provide valuable physicochemical information for future fentalog research.
JOURNAL OF FORENSIC SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Kurban E. Magomedov, Ruslan Z. Zeynalov, Sagim Suleymanov, Sarizhat D. Tataeva, Viktoriya S. Magomedova
Summary: This study proposes eight methods for predicting the lipophilicity of commonly used organophosphate pesticides, and evaluates their performance and computational resource usage. The results show that the PBE-SVP method provides the best predictive capabilities with relatively low CPU and RAM consumption.
Article
Multidisciplinary Sciences
Rafal Orlowski, John A. Clark, James B. Derr, Eli M. Espinoza, Maximilian F. Mayther, Olga Staszewska-Krajewska, Jay R. Winkler, Hanna Jedrzejewska, Agnieszka Szumna, Harry B. Gray, Valentine Vullev, Daniel T. Gryko
Summary: This study elucidates the factors controlling charge transfer rates in relatively flexible conjugates and identifies a scorpion-shaped molecular architecture that promotes high-speed electron transfer and hole transfer. These findings are crucial for guiding the construction of effective donor-acceptor assemblies and understanding energy flows in biological systems.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Review
Biochemistry & Molecular Biology
Milind M. Deshmukh, Shridhar R. Gadre
Summary: This paper introduces a direct estimation method for intramolecular hydrogen bond energy based on the molecular tailoring approach, which can reliably estimate the energy of individual hydrogen bonds in systems containing multiple H-bonds. The method has been adopted by other researchers and is considered a standard, state-of-the-art method for estimating hydrogen bond energy and other noncovalent interactions.
Article
Engineering, Environmental
Chengcheng Wang, Jiashuang Li, Wenhua Lin, Jingwen Wang, Yuhua Chen, Bingzhen Li, Liping Zhang, Shaohai Fu
Summary: In this study, we report the development of a bistable electrochromic system based on R-amide-fluorane dyes, which exhibit quick switching and long steady-state duration. The system shows excellent performance in terms of bistability, fast switching, bright color, dual output, high discoloration contrast, and reversibility. The findings provide a new viable path and potential applications in energy saving materials.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Optics
Narissa Kanlayakan, Nawee Kungwan
Summary: Excited-state intramolecular proton transfer (ESIPT) reactions and electronic properties of NH-type hydrogen bonding molecules (APBI, APBO, APBT, and APIP) and their derivatives have been theoretically investigated. It was found that the introduction of a strong electron withdrawing group can cause a slight blue-shift in the emission peak.
JOURNAL OF LUMINESCENCE
(2021)
Article
Pharmacology & Pharmacy
Robert Roskoski Jr
Summary: Due to the involvement of genetic alterations in the pathogenesis of many diseases, the protein kinase enzyme family has become the focus of drug discovery programs in the pharmaceutical industry. The US FDA has approved 74 small molecule protein kinase inhibitors, most of which can be taken orally. These drugs target various types of protein kinases, with the majority approved for the treatment of neoplasms. Nine of the FDA-approved inhibitors form covalent bonds with their target enzymes. Computational procedures like Lipinski's rule of five have been used to assess the properties of orally effective drugs, with 30 of the approved drugs failing to comply with the rule.
PHARMACOLOGICAL RESEARCH
(2023)
Article
Biochemical Research Methods
M. Shahamirian, S. M. Azami
Summary: In this study, the formation of intramolecular hydrogen bonding in three amino acids encapsulated in C-60 fullerene was evaluated, indicating strong intramolecular hydrogen bonding formation in confined amino acids and the appearance of covalent intramolecular hydrogen bonding in certain cases. The results also demonstrate the stability of zwitterionic amino acids in confined states.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Pharmacology & Pharmacy
Xuezhi Zhuo, Vito Fodera, Per Larsson, Zarah Schaal, Christel A. S. Bergstrom, Korbinian Lobmann, Aleksei Kabedev
Summary: Our previous work demonstrated that beta-lactoglobulin-stabilized amorphous solid dispersion (ASD) loaded with 70 % indomethacin remains stable for over 12 months. We further investigated the stabilization mechanisms by testing five other drug molecules and using experimental techniques and molecular dynamics simulations. The results showed that steric confinement, hydrogen bonding, and the glass transition temperature of the drug molecule play important roles in stabilizing ASDs with high drug loadings.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Sebastian Schmidt, Ulrike Holzgrabe
Summary: The binding of drugs to plasma proteins, such as human serum albumin (HSA), is crucial for determining pharmacokinetic parameters. This study investigated the enantioselective binding of S- and R-ketamine to HSA. It was found that ketamine has weak affinity to HSA, with no significant differences in binding behavior between the individual enantiomers and the racemate. The aromatic ring and N-methyl group were identified as the most strongly involved structural moieties in the binding of ketamine to HSA.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Yuchen Zhao, Han Wang, Lin Jin, Ziwei Zhang, Lianghu Liu, Mengqi Zhou, Xianzheng Zhang, Lingling Zhang
Summary: Interleukins (ILs) are important for communication between immune cells and non-immune cells, but dysregulation of ILs expression is a characteristic of autoinflammatory diseases. Drugs targeting ILs have significant clinical benefits, but may also cause adverse reactions. Fusion protein technology, with its ability to enhance therapeutic efficacy, has been explored for developing anti-inflammatory drugs. This review discusses the efficacy of fusion protein drugs developed with ILs or their receptors in treating autoinflammatory diseases, highlighting the potential of this technology in future anti-inflammatory drug development.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Serena Bertoni, Elena Simone, Stefano Sangiorgi, Beatrice Albertini, Nadia Passerini
Summary: This study investigated the correlation between the structure and release properties of solid lipid microparticles (MPs) with different liquid additives. The additives accelerated the conversion of the unstable alpha-form of tristearin to the stable beta-polymorph and caused structural modifications in the MPs. The presence of additives prolonged the drug release in water and resulted in higher release profiles in biorelevant media. The findings suggest that the release behavior can be influenced by the polymorphism and supramolecular-level structural modification of lipid formulations containing crystal modifiers.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Juulia Jarvinen, Ahmed B. Montaser, Santosh Kumar Adla, Jukka Leppanen, Marko Lehtonen, Kati-Sisko Vellonen, Tuomo Laitinen, Aaro Jalkanen, William F. Elmquist, Juri Timonen, Kristiina M. Huttunen, Jarkko Rautio
Summary: This study attempted to alter the brain distribution pattern of Palbociclib by creating and assessing two novel prodrugs. Although the prodrug design did not significantly improve Palbociclib brain delivery, the study provides valuable insights for future prodrug development and drug delivery strategies targeting specific transporters.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Review
Pharmacology & Pharmacy
Miao Wang, Xinyu Ma, Shiyu Zong, Yaqiong Su, Rui Su, Hong Zhang, Yang Liu, Chunliu Wang, Ye Li
Summary: This article discusses the potential and limitations of nasal administration in central nervous system drug delivery. Nasal gel viscosity can alleviate the impact of nasal mucociliary clearance on drug delivery, and materials such as gellan gum, chitosan, carbomer, cellulose, and poloxamer can be used to prepare nasal gels.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Bjarke Strom Larsen, Eric Kissi, Liebert Parreiras Nogueira, Natalja Genina, Ingunn Tho
Summary: This study investigates the influence of drug load and polymer molecular weight on the structure of 3D printed tablets. The results show that drug load and polymer molecular weight have a significant impact on the porosity and size of the tablets, while the effect of drug load on the total porosity of the tablets is minimal.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Zhentao Qiao, Fuhang Wang, Dongjian Han, Yuansong Zhuang, Qingjiao Jiang, Yi Zhang, Miaomiao Liu, Quanxu An, Zhiwei Wang, Deliang Shen
Summary: In this study, it was demonstrated that periadventitial delivery of rapamycin-fibrin glue (RPM-FG) can inhibit intimal hyperplasia (IH) in a rat carotid artery injury model without compromising re-endothelialization. This provides a promising direction for the future development of a safe, effective, and minimally invasive perivascular drug delivery method to treat vascular disease.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
Article
Pharmacology & Pharmacy
Neele Puhlmann, Rodrigo Vidaurre, Klaus Kuemmerer
Summary: Active pharmaceutical ingredients and their metabolites and transformation products are pollutants that can harm human and environmental health. Designing greener APIs is an effective strategy to address this issue. The drug discovery and development process can incorporate environmental parameters to achieve this design, and this process is highly flexible.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)
