Molecular dynamics simulations in drug discovery and pharmaceutical development

OMH Salo-Ahen, I Alanko, R Bhadane, AMJJ Bonvin… - Processes, 2020 - mdpi.com
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Gold nanoparticles for skin drug delivery

Y Chen, X Feng - International Journal of Pharmaceutics, 2022 - Elsevier
Nanoparticle-based drug carriers are being pursued intensely to overcome the skin barrier
and improve even hydrophilic or macromolecular drug delivery into or across the skin …

Metal organic frameworks for antibacterial applications

L Yan, A Gopal, S Kashif, P Hazelton, M Lan… - Chemical Engineering …, 2022 - Elsevier
The number of cases of bacterial resistance to antibiotics has been exponentially rising over
the last decade. This issue is getting worse as the research and development of new …

Molecular dynamics simulations of membrane permeability

RM Venable, A Kramer, RW Pastor - Chemical reviews, 2019 - ACS Publications
This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …

Converting nanotoxicity data to information using artificial intelligence and simulation

X Yan, T Yue, DA Winkler, Y Yin, H Zhu… - Chemical …, 2023 - ACS Publications
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

[HTML][HTML] Towards principled design of cancer nanomedicine to accelerate clinical translation

M Souri, M Soltani, FM Kashkooli, MK Shahvandi… - Materials Today Bio, 2022 - Elsevier
Nanotechnology in medical applications, especially in oncology as drug delivery systems,
has recently shown promising results. However, although these advances have been …

Health concerns of various nanoparticles: A review of their in vitro and in vivo toxicity

M Ajdary, MA Moosavi, M Rahmati, M Falahati… - Nanomaterials, 2018 - mdpi.com
Nanoparticles (NPs) are currently used in diagnosis and treatment of many human diseases,
including autoimmune diseases and cancer. However, cytotoxic effects of NPs on normal …

Nanoparticles for topical application in the treatment of skin dysfunctions—an overview of dermo-cosmetic and dermatological products

M Raszewska-Famielec, J Flieger - International Journal of Molecular …, 2022 - mdpi.com
Nanomaterials (NM) arouse interest in various fields of science and industry due to their
composition-tunable properties and the ease of modification. They appear currently as …

Size and charge effects of metal nanoclusters on antibacterial mechanisms

HT Draviana, I Fitriannisa, M Khafid… - Journal of …, 2023 - Springer
Nanomaterials, specifically metal nanoclusters (NCs), are gaining attention as a promising
class of antibacterial agents. Metal NCs exhibit antibacterial properties due to their …

Framework nucleic acids as programmable carrier for transdermal drug delivery

C Wiraja, Y Zhu, DCS Lio, DC Yeo, M Xie… - Nature …, 2019 - nature.com
DNA nanostructures are promising drug carriers with their intrinsic biocompatibility,
uniformity and versatility. However, rapid serum disintegration leads to low bioavailability at …