Anionic Clays Containing Anti-Inflammatory Drug Molecules:  Comparison of Molecular Dynamics Simulation and Measurements

2005 ◽  
Vol 109 (32) ◽  
pp. 15651-15658 ◽  
Author(s):  
L. Mohanambe ◽  
S. Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Inflammatory Drug ◽  
Drug Molecules ◽  
Anionic Clays ◽  
Anti Inflammatory

Molecular dynamics simulation studies of hyperbranched polyglycerols and their encapsulation behaviors of small drug molecules

2016 ◽  
Vol 18 (32) ◽  
pp. 22446-22457 ◽  
Author(s):  
Chunyang Yu ◽  
Li Ma ◽  
Ke Li ◽  
Shanlong Li ◽  
Yannan Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Guest Molecules ◽  
Drug Molecules

Computer simulation could disclose more details about the conformations of HPGs and their encapsulation behaviors of guest molecules.

Molecular Dynamics Simulation of Cationic and Anionic Clays Containing Amino Acids

Langmuir ◽  
2002 ◽  
Vol 18 (7) ◽  
pp. 2933-2939 ◽  
Author(s):  
Steven P. Newman ◽  
Tiziana Di Cristina ◽  
Peter V. Coveney ◽  
William Jones
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Anionic Clays

scholarly journals First Principle Study of Silver Nanoparticles Interactions with Antimalarial Drugs Extracted from Artemisia Annua Plant

2020 ◽  
Author(s):  
Mahmood Akbari ◽  
Razieh Morad ◽  
Malik Maaza
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Silver Nanoparticles ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Artemisia Annua ◽  
Antibacterial Properties ◽  
Dynamics Simulation ◽  
Drug Molecules ◽  
The Density Functional Theory

Abstract Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver nanoparticle with three common anti-malarial drugs Artemisinin, Artemether, and Artesunate have been studied by using the quantum mechanical and classical atomistic molecular dynamics simulation in order to use as the drug delivery to treat Malaria and COVID-19 diseases. The optimized structure, frequencies, charge distribution and the electrostatic potential maps of three drug molecules were simulated by using the density functional theory (DFT) at the B3LYP/6-311++g(d,p) level of theory. Then molecular dynamics simulation was used to study the coating of AgNP with each of these drugs. The affinity of interaction was obtained as; Artesunate > Artemether > Artemisinin which is in agreement with the DFT results on the adsorption of drugs on the Ag(111) slab.

Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9344-9351 ◽  
Author(s):  
Sara Roosta ◽  
Sousa Javan Nikkhah ◽  
Mehdi Sabzali ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Simulation Study ◽  
Drug Carrier ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation ◽  
Drug Molecules ◽  
Release Processes

Understanding the encapsulation and release processes of drug molecules using nanocarriers is vital for the development of nanoscale drug delivery.

scholarly journals Structure based virtual screening, molecular docking and molecular dynamics simulation of drug like small molecules against cell cycle regulator enzyme FtsZ of Mycobacterium tuberculosis

2021 ◽  
Author(s):  
Partha Sarathi Mohanty ◽  
Roopendra Singh ◽  
Nisha Pawar ◽  
Chayanika Gogoi ◽  
Sandeep Sharma ◽  
...  
Keyword(s):  
Cell Cycle ◽  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Small Molecules ◽  
Dynamics Simulation ◽  
Major Public Health Problem ◽  
Drug Molecules ◽  
Cell Cycle Regulator

Abstract Tuberculosis is a major public health problem in several developing and low income countries. It warranted 1.2 million deaths around the world in 2019. An active Tb patient can spread a large number of bacilli to the environment by coughing, spitting, speaking and sneezing which in turn help in development of new Tb cases. Further development of drug resistant strains of Mycobacterium tuberculosis to most powerful first line drugs viz., rifampicin and isoniazid put a hurdle in Tb elimination programme. Thus it is essential to explore new drug molecules to fight against Tb morbidity and mortality. In the present study an attempt has been made to screen new small drug like molecules using structure based molecular screening. 3D structure of cell cycle regulator enzyme FtsZ (PDB ID: 1RLU) was retrieved from the Protein Data Bank website and used it for structure-based virtual screening of drug like small molecules from PubChem database. The screened drugs were re-docked with FtsZ of M. tuberculosis to find out their affinity and antagonistic effect against M. tuberculosis. Molecular dynamics simulation studies were carried out for each of the docked complex to find out the stability and flexibility of the docked conformations. In silico ADME study was carried out to find out the drug likeliness of the selected molecules. A total of 1501 drug like small molecules were recovered through virtual screening of which three molecules, viz., Lig-24284406, Lig-49671233 and Lig-24791139 were taken for the docking study. It was observed that the selected drug molecules had a strong affinity towards the FtsZ. This was evident from the binding energy of the drug molecules towards FtsZ (-7.23, -9.67 and -5.51). The strong stability and flexibility of the docked structures were also evident from RMSD values i.e, < 2 Å and RMSF value i.e, > 1 Å for all the docking complexes. The present study suggested that three small drug like molecules could be taken for further clinical studies to find their efficacy against tuberculosis.

Substrate transport pathway inside outward open conformation of EmrD: a molecular dynamics simulation study

2016 ◽  
Vol 12 (8) ◽  
pp. 2634-2641 ◽  
Author(s):  
Tan Xianwei ◽  
Lu Diannan ◽  
Wang Boxiong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Major Facilitator Superfamily ◽  
Dynamics Simulation ◽  
Transport Pathway ◽  
Substrate Transport ◽  
Drug Molecules ◽  
Open Conformation ◽  
Major Facilitator

The EmrD transporter, which is a classical major facilitator superfamily (MFS) protein, can extrude a range of drug molecules out ofE. coil.

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