Computational study of antioxidant activity and bioavailability of papua red fruit (Pandanus conoideus Lam.) flavonoids through docking toward human serum albumin

2019 ◽  
Author(s):  
Maria Matoetina Suprijono ◽  
Simon Bambang Widjanarko ◽  
Hidayat Sujuti ◽  
Dikdik Kurnia
Keyword(s):  
Antioxidant Activity ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Computational Study

scholarly journals Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications

2020 ◽  
Vol 21 (16) ◽  
pp. 5740
Author(s):  
Hrvoje Rimac ◽  
Tana Tandarić ◽  
Robert Vianello ◽  
Mirza Bojić
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Binding Site ◽  
Binding Sites ◽  
Quantum Chemical ◽  
Computational Study ◽  
The Body ◽  
Active Concentration ◽  
Insight Into

Human serum albumin (HSA) is the most abundant carrier protein in the human body. Competition for the same binding site between different ligands can lead to an increased active concentration or a faster elimination of one or both ligands. Indomethacin and quercetin both bind to the binding site located in the IIA subdomain. To determine the nature of the HSA-indomethacin-quercetin interactions, spectrofluorometric, docking, molecular dynamics studies, and quantum chemical calculations were performed. The results show that the indomethacin and quercetin binding sites do not overlap. Moreover, the presence of quercetin does not influence the binding constant and position of indomethacin in the pocket. However, binding of quercetin is much more favorable in the presence of indomethacin, with its position and interactions with HSA significantly changed. These results provide a new insight into drug-drug interactions, which can be important in situations when displacement from HSA or other proteins is undesirable or even desirable. This principle could also be used to deliberately prolong or shorten the xenobiotics’ half-life in the body, depending on the desired outcomes.

Biophysical investigation of thymoquinone binding to ‘N’ and ‘B’ isoforms of human serum albumin: exploring the interaction mechanism and radical scavenging activity

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18218-18232 ◽  
Author(s):  
Mohd Ishtikhar ◽  
Gulam Rabbani ◽  
Shawez Khan ◽  
Rizwan Hasan Khan
Keyword(s):  
Thermal Stability ◽  
Antioxidant Activity ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Interaction Mechanism ◽  
Scavenging Activity

Thymoquinone more strongly interacts with the ‘N’ isoform in comparison to the ‘B’ isoform of HSA and also increases its thermal stability but the antioxidant activity is significantly higher at the ‘B’ isoform of HSA.

A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes

2015 ◽  
Vol 119 (48) ◽  
pp. 14971-14985 ◽  
Author(s):  
Georgios Leonis ◽  
Aggelos Avramopoulos ◽  
Konstantinos D. Papavasileiou ◽  
Heribert Reis ◽  
Thomas Steinbrecher ◽  
...  
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Computational Study

scholarly journals A Comprehensive Study on the Biological Activity of Elderberry Extract and Cyanidin 3-O-Glucoside and Their Interactions with Membranes and Human Serum Albumin

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2566 ◽  
Author(s):  
Paulina Strugała ◽  
Sabrina Loi ◽  
Barbara Bażanów ◽  
Piotr Kuropka ◽  
Alicja Kucharska ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Breast Adenocarcinoma ◽  
Cyclooxygenase 1 ◽  
Mechanism Of Interaction ◽  
Liposomal Membranes ◽  
Lipid Aggregates ◽  
Static Mechanism

In our research we used the extract from dietary supplement of elderberry (EE) and its dominant anthocyanin—cyanidin 3-O-glucoside (Cy 3-gluc). By interacting with a model membrane that reflects the main lipid composition of tumor membranes, the extract components, including Cy 3-gluc, caused an increase in packing order, mainly in the hydrophilic region of the membrane. It can thus be stated that EE caused a rigidifying effect, which is fundamental for understanding its anticancer and antioxidant activity. This study represents the first attempt to unravel the mechanism of interaction of elderberry extract with membranes. The results of the interaction with human serum albumin (HSA) proved that the studied substance quenches the fluorescence of HSA through a static mechanism in which the main interaction forces are Van der Waals and hydrogen bonding. The antioxidant activity of EE and Cy 3-gluc on liposomal membranes, antiradical properties and ability to inhibited the activity of the enzymes cyclooxygenase-1 and cyclooxygenase-2 were also demonstrated. Moreover, the anticancer activity of EE and Cy 3-gluc on human breast adenocarcinoma cell line were investigated. In addition, EE also exhibited the ability to form lipid aggregates in the form of liposomal capsules that can be applied as carriers of active biological substances, and the highest efficacy of EE encapsulation was obtained for multilayered liposome formulations.

scholarly journals Quantitative evaluation of the role of cysteine and methionine residues in the antioxidant activity of human serum albumin using recombinant mutants

IUBMB Life ◽  
2012 ◽  
Vol 64 (5) ◽  
pp. 450-454 ◽  
Author(s):  
Yasunori Iwao ◽  
Yu Ishima ◽  
Junji Yamada ◽  
Taishi Noguchi ◽  
Ulrich Kragh-Hansen ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Quantitative Evaluation ◽  
Methionine Residues
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