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.

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.

Docking studies of 3,5-disubstituted thiazolidinedione chalcones as PPAR-? agonist

2016 ◽  
Vol 3 (3) ◽  
pp. 1
Author(s):  
Fajeelath Fathima ◽  
Abitha Haridas ◽  
Baskar Lakshmanan
Keyword(s):  
Molecular Docking ◽  
Binding Free Energy ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Receptor Interaction ◽  
Standard Drug ◽  
Modern Drug ◽  
Drug Designing ◽  
Drug Receptor ◽  
Drug Receptor Interaction

PPARs play crucial role in the regulation of cellular differentiation, development and metabolism of carbohydrates, lipids and proteins in human, of which PPAR- ? has pivotal role in glucose homeostasis. In modern drug designing, molecular docking is routinely used for understanding drug receptor interaction. In the present study molecular docking were performed on a diverse set of 3,5-disubstituted thiazolidinedione chalcone derivatives that demonstrate antidiabetic activity by stimulating PPAR- ?. Among the designed analogues, e3, a3, b3 and c3 showed significant binding free energy of -12.29, -12.04, -11.53 and -11.45 kcal/mol with predicted inhibitory constant values of 987.38 pM, 1.5, 3.53 and 4.04 nM respectively and all the selected compounds were compared with standard drug Rosiglitazone.

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 Synthesis, spectroscopic studies of novel N-substituted phthalimides and evaluation of their antibacterial, antioxidant, DNA binding and molecular docking studies

2015 ◽  
Vol 10 (3) ◽  
pp. 703 ◽  
Author(s):  
Pattan Sirajuddin Nayab ◽  
Madhusudana Pulaganti ◽  
Suresh Kumar Chitta ◽  
Mohammad Oves ◽  
Rahisuddin .
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Thermal Studies ◽  
Binding Constants ◽  
Spectroscopic Studies ◽  
Docking Studies ◽  
Antibacterial Screening ◽  
Absorption Studies ◽  
Dna Dodecamer ◽  
Ct Dna

<p class="Abstract">A new series of N-substituted phthalimide derivatives were prepared by condensation of appropriate amount of n-amino tetrachlorophthalimide with respective aldehyde in glacial acetic acid. The structural investigation of the synthesized compounds was done by spectroscopic methods (UV-Vis., IR, <sup>1</sup>H and <sup>13</sup>C NMR) and elemental analysis. The antibacterial screening of these compounds was performed against Escherichia coli and Staphylococcus mutans. The synthesized compounds were evaluated for their antioxidant potential using 2,2-diphenyl-1-picrylhydrazyl (DPPH) as a scavenging agent. The interaction ability of most promising compounds (3a and 3b) with native calf thymus DNA (Ct-DNA) was also studied by means of UV-Vis., circular dichroism (CD), viscosity measurements and thermal studies. The intrinsic binding constants (K<sub>b</sub>) of 3a and 3b with Ct-DNA obtained from UV-Vis. absorption studies were 8 × 10<sup>4</sup> and 1 × 10<sup>5</sup>, respectively. Molecular docking of target compounds (3a and 3b) against DNA dodecamer d(CGCGAATTCGCG)<sub>2</sub> has been carried out. The test compounds exhibited remarkable antibacterial, antioxidant and DNA binding activities.</p><p> </p>

scholarly journals Synthesis, Antioxidant, Molecular Docking And DNA Interaction Studies of Metal Based Imine Derivatives

2021 ◽  
Author(s):  
Muhammad Ibrahim ◽  
Ashfaq Ahmad ◽  
Fouzia Perveen ◽  
Hazrat Un Nabi ◽  
Niaz Muhammad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Metal Complexes ◽  
Antioxidant Activities ◽  
Binding Constants ◽  
Dna Interaction ◽  
Docking Studies ◽  
Docking Analysis ◽  
Dose Dependent ◽  
Ethylene Diaminetetraacetic Acid

Abstract Background: Currently, numerous investigations are ongoing into the interaction of free radicals with biological systems such as lipids, DNA and protein. Methods: In the present work, synthesis, characterization, antioxidant, DNA binding and molecular docking studies of Schiff base ligand and its Ni(II), Co(II), Cu(II) and Zn(II) were evaluated. Results: The metal complexes shown significant dose-dependent antioxidant activities comparable to the classical antioxidants, ascorbic acid and ethylene diaminetetraacetic acid (EDTA). The DNA binding constants (kb) were found to be 3.487×10-5M-1, 1.858×10-5M-1, 3.090×10-5M-1, 1.367×10-5M-1 and 9.118×10-5M-1 for Ni(II), Co(II), Cu(II) and Zn(II) metal complexes, respectively. Binding constants (Kb) and free energy (∆G) values calculated from molecular docking analysis were found to be in close agreement with experimental results.Conclusion: The obtained results indicate the importance of synthesis complexes as a source of synthetic antioxidants and anticancer drugs.

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.

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