scholarly journals Protein-surfactant-polysaccharide nanoparticles increase the catalytic activity of an engineered β-lactamase maltose-activated switch enzyme

2019 ◽  
Author(s):  
J.P. Fuenzalida ◽  
T. Xiong ◽  
B. M. Moerschbacher ◽  
Marc Ostermeier ◽  
F.M. Goycoolea
Keyword(s):  
Drug Delivery ◽  
Catalytic Activity ◽  
Molecular Docking ◽  
Partial Resistance ◽  
Specific Interaction ◽  
Binding Pocket ◽  
Docking Studies ◽  
Macromolecular Drug Delivery ◽  
Potential Use ◽  
Macromolecular Drug

ABSTRACTWe present polysaccharide-based nanoparticles able to associate and increase the catalytic activity of the maltose-binding MBP317-347 switch enzyme. Fluorescence quenching and molecular docking studies along with the partial resistance to increasing pH and ionic strength indicate that the increase in enzymatic activity is due to a specific interaction between the maltose binding pocket on MBP317-347 and alginate exposed on the surface of the nanoparticles. Finally, we show that the hybrid self co-assembled particles increase the half-life of MBP317-347 over six-fold at 37°C, thus reflecting their potential use as a macromolecular drug delivery system.

scholarly journals Synthesis, antimalarial activity evaluation and molecular docking studies of some novel dispiro-1,2,4,5-tetraoxanes

2015 ◽  
Vol 10 (4) ◽  
pp. 917 ◽  
Author(s):  
Mukesh Kumar Kumawat ◽  
Dipak Chetia
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Docking ◽  
Resistant Strain ◽  
Antimalarial Activity ◽  
Binding Pocket ◽  
Docking Studies ◽  
Spectroscopic Techniques ◽  
Molecular Docking Studies ◽  
Activity Screening

<p class="Abstract">Seven novel dispiro-1,2,4,5-tetraoxane derivatives were synthesized and characterized by a number of analytical and spectroscopic techniques. The molecules were subsequently screened for in vitro antimalarial activity against chloroquine resistant strain of <em>Plasmodium falciparum</em> (RKL-9). At antimalarial activity screening, two compounds, namely 5d (MIC = 15.6 µg/mL or 64.5 µM) and 5f (MIC = 15.6 µg/mL or 54.6 µM) were found to be about 1.5 times more potent against chloroquine resistant strain-RKL-9 compared to chloroquine (MIC = 25.0 µg/mL or 78.3 µM). Molecular docking studies of potent ligands were also performed in cysteine protease binding pocket residues of falcipain-2 as a target protein.</p><p> </p>

Recent advances in peptides for enhancing transdermal macromolecular drug delivery

2016 ◽  
Vol 7 (2) ◽  
pp. 89-100 ◽  
Author(s):  
Renquan Ruan ◽  
Ming Chen ◽  
Lili Zou ◽  
Pengfei Wei ◽  
Juanjuan Liu ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Recent Advances ◽  
Macromolecular Drug Delivery ◽  
Macromolecular Drug

scholarly journals Structural characterization of microcrystalline and nanocrystalline cellulose from Ananas comosus L. leaves: Cytocompatibility and molecular docking studies

2021 ◽  
Vol 10 (1) ◽  
pp. 793-806
Author(s):  
Muhammad Hanif Sainorudin ◽  
Nur Athirah Abdullah ◽  
Mohd Saiful Asmal Rani ◽  
Masita Mohammad ◽  
Munirah Mahizan ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Drug Delivery ◽  
Molecular Docking ◽  
Crystallinity Index ◽  
Docking Studies ◽  
Nanocrystalline Cellulose ◽  
Ananas Comosus ◽  
Transmission Electron ◽  
Beta Glucosidase ◽  
Pineapple Leaves

Abstract The present study focused on the preparation of microcrystalline cellulose (MCC) and nanocrystalline cellulose (NCC) from pineapple (Ananas comosus L.) leaves using chemical treatments followed by acid hydrolysis. Pineapple leaves could be used in medical applications such as drug delivery carriers. Advanced spectroscopy techniques such as Fourier-transform infrared (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) were used to analyze the physical, chemical, and morphological features of the isolated MCC and NCC; the results indicated the needle-shaped form of nanostructures with good purity and high crystallinity index of 75.00 and 76.38%, respectively. In addition, inhibition of the treated MRC-5 cells with all the samples revealed that the percentage of cell viability was less than 30%, which is an interesting finding given their role in the cytotoxicity effect of MCC and NCC. It appears that MCC and NCC derived from pineapple leaves have lower toxicity. As a result, the developed MCC and NCC can be used in pharmaceutical applications as a novel drug delivery system. Molecular docking was performed to understand the non-bonding interaction of cellulose with human acid-beta-glucosidase (β-Glc) (PDB: 1OGS). The docking result shows that cellulose unit docked within the active pocket of the enzyme by forming hydrogen bonds against ASN19, THR21, and VAL17 with distances of 2.18, 1.93, and 2.92 Å, respectively, with binding energy (−5.0 kcal/mol) resulting in close interaction of cellulose unit with the receptor.

scholarly journals Size-TunableMesoporous Silica for Macromolecular Drug Delivery

2019 ◽  
Vol 484 ◽  
pp. 012006
Author(s):  
Yiyu Wang ◽  
Chunqing Niu ◽  
Jiamin Gu ◽  
Chao Hu ◽  
Youning Wang ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Macromolecular Drug Delivery ◽  
Macromolecular Drug

Molecular Docking Studies of Enzyme Binding Drugs on Family of Cytochrome P450

2020 ◽  
Vol 12 (1) ◽  
pp. 83-87
Author(s):  
Rolly Yadav ◽  
Anwesh Pandey ◽  
Nidhi Awasthi ◽  
Anamika Shukla
Keyword(s):  
Molecular Docking ◽  
Binding Pocket ◽  
Docking Studies ◽  
Drug Binding ◽  
Binding Modes ◽  
Computational Docking ◽  
Molecular Events ◽  
Modern Drug ◽  
Autodock 4.0 ◽  
Almost All

The combination of experimental and computational strategies has been of great value in the identification and development of metabolism of drugs. Nowadays modern drug design, molecular docking methods are helpful in exploring the ligand conformations adopted within the binding sites of macro-molecular targets such as DNA, proteins, and enzymes, there by reducing cost, time and wayward efforts of chemist. Since the development of the algorithms in the 1980s, molecular docking became an important tool in drug discovery like investigation of crucial molecular events, including ligand binding modes and the corresponding intermolecular interactions that stabilize the ligand-receptor complex, can be conveniently performed. In present study we have tried to investigate the drug binding pocket of various cytochrome (CYP) enzymes found in humans. All structures of drugs are optimized at B3LYP/6-31** level of theory using Gaussian program suite. Docking of substrate-enzyme duo was done using AUTODOCK 4.0. Computational docking revealed that almost all drugs have same binding pocket with varied binding affinities due to change in interactions and interacting distance from heme prosthetic moiety with transition metal iron as chelating ion.

Transmucosal macromolecular drug delivery

2005 ◽  
Vol 101 (1-3) ◽  
pp. 151-162 ◽  
Author(s):  
C. Prego ◽  
M. García ◽  
D. Torres ◽  
M.J. Alonso
Keyword(s):  
Drug Delivery ◽  
Macromolecular Drug Delivery ◽  
Macromolecular Drug

Studies towards improved cell-penetrating peptide-promoted macromolecular drug delivery

2010 ◽  
Vol 15 (23-24) ◽  
pp. 1109-1109
Author(s):  
Jacob A.D. Clausen ◽  
Lars Linderoth ◽  
Rikke Bjerring Andersen ◽  
Henrik Franzyk ◽  
Hanne M. Nielsen
Keyword(s):  
Drug Delivery ◽  
Cell Penetrating Peptide ◽  
Cell Penetrating ◽  
Macromolecular Drug Delivery ◽  
Macromolecular Drug
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