scholarly journals Study of interaction between polyphenolic compounds and protein using computational and capillary electrophoresis techniques

2013 ◽  
Author(s):  
◽  
Myalowenkosi Innocent Sabela
Keyword(s):  
Capillary Electrophoresis ◽  
Molecular Docking ◽  
Protein Interactions ◽  
Method Development ◽  
Docking Studies ◽  
Chiral Selector ◽  
Chiral Compounds ◽  
Multiple Binding Sites ◽  
Important Regulator ◽  
Inorganic Molecules

The present work involves the interaction studies of chiral compounds with the Human Serum Albumin (HSA) protein using computational and experimental methods. The HSA protein has multiple binding sites that forms the basis for its exceptional ability to interact with many organic and inorganic molecules, which makes this protein an important regulator of intercellular fluxes and the pharmacokinetic behaviour of many drugs. This study was undertaken to evaluate the related pharmacokinetic and enantioselective binding parameters of the racemic catechin enantiomers with the HSA. Accordingly, this work involved a method development for the chiral separation of a racemic compound, by capillary electrophoresis-electrokinetic chromatography (CE-EKC) with a highly sulphated beta-cyclodextrin (HS--CD) as a chiral selector. The experimental work was supported by two molecular docking studies. The first included the mimicking of the host-guest interactions between a chiral selector and an enantiomeric compound. The second study included the estimation of the pseudo enantioselective (ES) binding of catechin to HSA. Overall, it was found that CE-EKC is the preferred method for the(±)-catechin binding to HSA protein evaluation. Moreover, the technique used in this work is not restricted to HSA or polyphenols, but can also be applied to other proteins and ligands that possess chirality. Furthermore, the molecular docking approaches also proved to be very useful for the evaluation of chiral recognition systems and for elucidation of the ligand-protein interactions.

Analytical evaluation of steviol glycosides by capillary electrophoresis supported with molecular docking studies

2014 ◽  
Vol 12 (1) ◽  
pp. 127-136 ◽  
Author(s):  
Bathinapatla Ayyappa ◽  
Suvardhan Kanchi ◽  
Parvesh Singh ◽  
Myalowenkosi I. Sabela ◽  
Martin Dovey ◽  
...  
Keyword(s):  
Capillary Electrophoresis ◽  
Molecular Docking ◽  
Docking Studies ◽  
Steviol Glycosides ◽  
Analytical Evaluation ◽  
Molecular Docking Studies

scholarly journals Unraveling Binding Mechanism of Alzheimer’s Drug Rivastigmine Tartrate with Human Transferrin: Molecular Docking and Multi-Spectroscopic Approach towards Neurodegenerative Diseases

Biomolecules ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 495 ◽  
Author(s):  
Anas Shamsi ◽  
Taj Mohammad ◽  
Mohd Shahnawaz Khan ◽  
Moyad Shahwan ◽  
Fohad Mabood Husain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Interactions ◽  
Binding Constants ◽  
Docking Studies ◽  
Titration Calorimetry ◽  
Upward Movement ◽  
Cd Spectra ◽  
Human Transferrin ◽  
Drug Designing ◽  
Significant Attention

Studying drug–protein interactions has gained significant attention lately, and this is because the majority of drugs interact with proteins, thereby altering their structure and, moreover, their functionality. Rivastigmine tartrate (RT) is a drug that is in use for mild to moderate Alzheimer therapy. This study was targeted to characterize the interaction between human transferrin (hTf) and RT by employing spectroscopy, isothermal titration calorimetry (ITC), and molecular docking studies. Experimental results of fluorescence quenching of hTf induced by RT implied the formation of a static complex between hTf and RT. Further elucidation of the observed fluorescence data retorting Stern–Volmer and modified Stern–Volmer resulted in binding constants for hTf–RT complex of the order 104 M−1 over the studied temperatures. Thermodynamic parameters of hTf–RT interaction were elucidated further by employing these obtained binding constant values. It was quite evident from obtained thermodynamic attributes that RT spontaneously binds to hTf with a postulated existence of hydrogen bonding or Van der Waals forces. Further, Circular dichroism spectroscopy (CD) also confirmed RT–hTf complex formation owing to upward movement of CD spectra in the presence of RT. ITC profiles advocated the existence of reaction to be spontaneous. Moreover, molecular docking further revealed that the important residues play a pivotal role in RT–hTf interaction. The findings of this study can be of a significant benefit to the drug-designing industry in this disease-prone era.

Biological evaluation and docking studies of some benzoxazole derivatives as inhibitors of acetylcholinesterase and butyrylcholinesterase

2016 ◽  
Vol 71 (11-12) ◽  
pp. 409-413 ◽  
Author(s):  
Ozlem Temiz-Arpaci ◽  
Mustafa Arisoy ◽  
Duygu Sac ◽  
Fatima Doganc ◽  
Meryem Tasci ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Interactions ◽  
Broad Spectrum ◽  
Active Site ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molar Concentration ◽  
Reference Drug ◽  
Similar Activity

Abstract A series of 2,5-disubstituted-benzoxazole derivatives (1–13) were evaluated as possible inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The results demonstrated that the compounds exhibited a broad spectrum of AChE and BChE inhibitory activity ranging between 6.80% and 90.21% except one compound which showed no activity against AChE at the specified molar concentration. Another derivative displayed a similar activity to that of reference drug (galanthamine) for inhibition of AChE and BChE. In addition, molecular docking of the compounds into active site of AChE was performed using recombinant human AChE (PDB ID: 4ey6) in order to understand ligand–protein interactions.

scholarly journals Enantioselective Study on the Biodegradation of Verapamil and Cytalopram by Chiral Capillary Electrophoresis

Separations ◽  
2021 ◽  
Vol 8 (3) ◽  
pp. 29
Author(s):  
Yolanda Martín-Biosca ◽  
Laura Escuder-Gilabert ◽  
Salvador Sagrado ◽  
María José Medina-Hernández
Keyword(s):  
Capillary Electrophoresis ◽  
Chiral Selector ◽  
Minimal Salt Medium ◽  
Salt Medium ◽  
Chiral Drugs ◽  
Batch Mode ◽  
Chiral Compounds ◽  
Complete Filling ◽  
Abiotic Degradation ◽  
Chiral Capillary Electrophoresis

Many of the currently available drugs are chiral compounds that are marketed as racemates or, to a lesser extent, in the form of one of the enantiomers since a pair of enantiomers may have different toxicological and ecotoxicological properties compared to each other. The evaluation of enantioselectivity in biodegradation processes is essential for environmental risk assessment. The objective of this research is to study the enantioselectivity in the biodegradation of two common chiral drugs, citalopram and verapamil, using highly sulphated-γ-cyclodextrin (HS-γ-CD) as chiral selector in Capillary Electrophoresis. Biodegradation experiments were performed in batch mode using a minimal salt medium inoculated with an activated sludge and supplemented with the corresponding enantiomeric mixture. The cultures were incubated at 20 °C for 28 days. Abiotic degradation of verapamil and citalopram enantiomers was also assessed. The concentration of the enantiomers of verapamil and citalopram were monitored using 0.7% and 0.1% m/v HS-γ-CD solutions as chiral selector, respectively. Separations were carried out using the complete filling technique. The results of biodegradability tests indicate that citalopram could be considered potentially persistent while verapamil is presumed to be a non-persistent compound. No evidence of enantioselectivity was observed in any of the biodegradation processes.

scholarly journals Venlafaxine Chiral Separation by Capillary Electrophoresis Using Cyclodextrin Derivatives as Chiral Selector and Experimental Design Method Optimization

Symmetry ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 849
Author(s):  
Andreea Milan ◽  
Gabriel Hancu ◽  
Daniela Lupu ◽  
Monica Budău ◽  
Vladimir Garaj ◽  
...  
Keyword(s):  
Capillary Electrophoresis ◽  
Chiral Separation ◽  
Method Development ◽  
Computer Modelling ◽  
Design Method ◽  
Screening Strategy ◽  
Chiral Selector ◽  
Norepinephrine Reuptake Inhibitor ◽  
Method Optimization ◽  
Face Centered

Venlafaxine (VFX) is a modern antidepressant from the serotonin and norepinephrine reuptake inhibitor (SNRI) class. It is a chiral substance used in therapy as a racemate, but differences between the pharmacological properties of the two enantiomers have been reported. The current article presents the development of a simple capillary electrophoresis (CE) method for the rapid chiral separation of VFX enantiomers. A complex cyclodextrin (CD) screening at four different pH levels was carried out to establish the optimum chiral selector; carboxymethyl-β-CD (CM-β-CD) at pH 2.5 was selected for further method development. An initial “one factor at time” (OFAT) screening strategy was used to establish the influence of analytical parameters on the separation, followed by a face centered central composite design (FCCD) for the optimization process. The analytical performances of the newly developed method were verified in terms of accuracy, linearity, precision, repeatability, and sensitivity. The method was used for the determination of VFX enantiomer ratio in pharmaceutical forms. Finally, computer modelling of VFX-CD complexes was undertaken to characterize host–guest chiral recognition.

scholarly journals Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia

2020 ◽  
Vol 2020 ◽  
pp. 1-11 ◽  
Author(s):  
Jinsong Su ◽  
Zixuan Liu ◽  
Chuan Liu ◽  
Xuanhao Li ◽  
Yi Wang ◽  
...  
Keyword(s):  
Gene Ontology ◽  
Molecular Docking ◽  
Immune System ◽  
Protein Interactions ◽  
Viral Infections ◽  
Interaction Network ◽  
Docking Studies ◽  
Network Pharmacology ◽  
Immune System Diseases ◽  
Topological Parameters

Background. The Coronavirus Disease 2019 (COVID-19) outbreak in Wuhan, China, was caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Anisodamine hydrobromide injection (AHI), the main ingredient of which is anisodamine, is a listed drug for improving microcirculation in China. Anisodamine can improve the condition of patients with COVID-19. Materials and Methods. Protein-protein interactions obtained from the String databases were used to construct the protein interaction network (PIN) of AHI using Cytoscape. The crucial targets of AHI PIN were screened by calculating three topological parameters. Gene ontology and pathway enrichment analyses were performed. The intersection between the AHI component proteins and angiotensin-converting enzyme 2 (ACE2) coexpression proteins was analyzed. We further investigated our predictions of crucial targets by performing molecular docking studies with anisodamine. Results. The PIN of AHI, including 172 nodes and 1454 interactions, was constructed. A total of 54 crucial targets were obtained based on topological feature calculations. The results of Gene Ontology showed that AHI could regulate cell death, cytokine-mediated signaling pathways, and immune system processes. KEGG disease pathways were mainly enriched in viral infections, cancer, and immune system diseases. Between AHI targets and ACE2 coexpression proteins, 26 common proteins were obtained. The results of molecular docking showed that anisodamine bound well to all the crucial targets. Conclusion. The network pharmacological strategy integrated molecular docking to explore the mechanism of action of AHI against COVID-19. It provides protein targets associated with COVID-19 that may be further tested as therapeutic targets of anisodamine.

scholarly journals A Mini-Review on Molecular Docking Studies and Pharmacological Activities of Stevia rebaudiana

2021 ◽  
Vol 33 (12) ◽  
pp. 2919-2923
Author(s):  
Bincy Raj ◽  
Sheena Merin Thomas ◽  
Suma Varghese ◽  
M. Gnana Ruba Priya ◽  
Soosamma John ◽  
...  
Keyword(s):  
Natural Products ◽  
Molecular Docking ◽  
Drug Discovery ◽  
Protein Interactions ◽  
Therapeutic Targets ◽  
Stevia Rebaudiana ◽  
Docking Studies ◽  
Pharmacological Activities ◽  
Molecular Docking Studies ◽  
Effective Manner

Stevia is a small perennial shrub belonging to the Astraceae family with approximately 240 species, which has been used as a natural sweetener. In addition to its sweetening property, it has medicinal values and other uses. Indigenous tribes of South America were using Stevia rebaudiana Bertoni for centuries for its medicinal value. Leaves of stevia produce diterpene glycosides (Stevioside and Rebaudiosides), non-nutritive, non-toxic, high-potency sweeteners. The traditional medicinal system is getting more and more appreciation nowadays, but the therapeutic targets for most of these medicines remain unclear, which slows down the novel drug discovery from these natural products. Computational molecular docking studies are effective tools, which are broadly utilized to identify therapeutic targets and interpret molecular aspects of the ligand-protein interactions during drug discovery. Thus, it also enables the extraordinary structural diversity of natural products to be harnessed in an effective manner. The aim of this article is to present a review on the molecular docking studies and pharmacological activities of steviol glycoside isolated from Stevia rebaudiana. In this article, the recently published papers about Stevia rebaudiana were reviewed, using scientific sites such as Mendeley, PubMed and Google Scholar.

Synthesis and Molecular Docking Studies of [Co (C11H12N4O2S)2 (C5H5N)2] H2O

2014 ◽  
Vol 03 (10) ◽  
pp. 16764-16769
Author(s):  
URMILA PATEL ◽  
SANJAY TAILOR ◽  
RAHUL DUBEY ◽  
KINJAL PATEL
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Biological Activity and Molecular Docking Studies of Sulfasalazine

2014 ◽  
Vol 03 (10) ◽  
pp. 16759-16763
Author(s):  
URMILA PATEL ◽  
SANJAY TAILOR ◽  
RAHUL DUBEY, ◽  
KINJAL PATEL
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies
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