scholarly journals Structural and electronic determinants of flavonoid binding to human serum albumin: an extensive ligand-based study

RSC Advances ◽  
2016 ◽  
Vol 6 (79) ◽  
pp. 75014-75022 ◽  
Author(s):  
Hrvoje Rimac ◽  
Željko Debeljak ◽  
Davor Šakić ◽  
Tin Weitner ◽  
Mario Gabričević ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Flavonoid Aglycones ◽  
Fluorescence Measurements

The most prominent features responsible for binding of flavonoid aglycones to the IIA region of human serum albumin (HSA) were determined based onin vitrofluorescence measurements and density functional theory calculations.

scholarly journals Testing the Pharmacokinetic Interactions of 24 Colonic Flavonoid Metabolites with Human Serum Albumin and Cytochrome P450 Enzymes

Biomolecules ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 409 ◽  
Author(s):  
Violetta Mohos ◽  
Eszter Fliszár-Nyúl ◽  
Beáta Lemli ◽  
Balázs Zoltán Zsidó ◽  
Csaba Hetényi ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
In Vitro Study ◽  
Limited Information ◽  
Cytochrome P450 Enzymes ◽  
Flavonoid Aglycones ◽  
Pharmacokinetic Interactions

Flavonoids are abundant polyphenols in nature. They are extensively biotransformed in enterocytes and hepatocytes, where conjugated (methyl, sulfate, and glucuronide) metabolites are formed. However, bacterial microflora in the human intestines also metabolize flavonoids, resulting in the production of smaller phenolic fragments (e.g., hydroxybenzoic, hydroxyacetic and hydroxycinnamic acids, and hydroxybenzenes). Despite the fact that several colonic metabolites appear in the circulation at high concentrations, we have only limited information regarding their pharmacodynamic effects and pharmacokinetic interactions. Therefore, in this in vitro study, we investigated the interactions of 24 microbial flavonoid metabolites with human serum albumin and cytochrome P450 (CYP2C9, 2C19, and 3A4) enzymes. Our results demonstrated that some metabolites (e.g., 2,4-dihydroxyacetophenone, pyrogallol, O-desmethylangolensin, and 2-hydroxy-4-methoxybenzoic acid) form stable complexes with albumin. However, the compounds tested did not considerably displace Site I and II marker drugs from albumin. All CYP isoforms examined were significantly inhibited by O-desmethylangolensin; nevertheless, only its effect on CYP2C9 seems to be relevant. Furthermore, resorcinol and phloroglucinol showed strong inhibitory effects on CYP3A4. Our results demonstrate that, besides flavonoid aglycones and their conjugated derivatives, some colonic metabolites are also able to interact with proteins involved in the pharmacokinetics of drugs.

scholarly journals Design, synthesis, crystal structure, in vitro cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 154-167
Author(s):  
Naghmana Kausar ◽  
Shahzad Murtaza ◽  
Muhammad Nadeem Arshad ◽  
Rahman Shah Zaib Saleem ◽  
Abdullah M. Asiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
In Vitro Cytotoxicity ◽  
Methyl Anthranilate ◽  
Functional Theory ◽  
Design Synthesis

2-(Benzamido) benzohydrazide derivatives: synthesis from methyl anthranilate and application as potent anti-Alzheimer's agents.

scholarly journals Binding indocyanine green to human serum albumin potentially enhances the detection of sentinel lymph nodes. An initial step for facilitating the detection of first-station nodes in penile and other urological cancers

2021 ◽  
Author(s):  
Marcin Markuszewski ◽  
Magdalena Buszewska-Forajta ◽  
Małgorzata Artymowicz ◽  
Wojciech Połom ◽  
Marek Roslan ◽  
...  
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Lymph Nodes ◽  
Indocyanine Green ◽  
Sentinel Node ◽  
Human Serum ◽  
Initial Step ◽  
Surgical Oncology ◽  
Fluorescence Measurements

IntroductionSurgical oncology strives to remove the primary cancer tumor together with its local lymphatic tissue. One of the techniques improving the staging of lymph nodes is sentinel node biopsy. The most common agent used in SNB is indocyanine green (ICG). Indocyanine green is characterized by its high affinity for human serum albumin (HSA). In practice, the visualization of the sentinel node is enhanced by attaching a relatively large carrier to the ICG molecule. The aim of this study was to investigate whether the covalent linking of ICG to a nanocolloid would extend the time of detection of the dye as it binds to HSA, assessed by fluorescence measurements in vitro.Material and methodsThe influence of the molar concentration of ICG on its ability to form a complex with HSA was investigated. The dye luminescence was measured, with an increasing amount of dye in the presence of a constant concentration of HSA. The stability of the ICG:HSA complex was also investigated.ResultsThe binding of ICG and human protein in a solution ratio of 3 : 1 made it possible to detect the ICG luminescence with better and prolonged visibility. In the case of the two lowest ratios, complex formation was not observed. The use of ICG bound to a nanocolloid based on human serum albumin increases the luminescence of the HSA:ICG complex up to 98%.ConclusionsProperly selected proportions of human albumin protein and ICH allowed higher and longer luminescence to be achieved. Nevertheless, further studies are necessary to establish the optimal concentration ratio.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Sign in / Sign up

Export Citation Format

Share Document