Artificial intelligence and machine learning empower advanced biomedical material design to toxicity prediction

AV Singh, D Rosenkranz, MHD Ansari… - Advanced Intelligent …, 2020 - Wiley Online Library
Materials at the nanoscale exhibit specific physicochemical interactions with their
environment. Therefore, evaluating their toxic potential is a primary requirement for …

Mechanism of ROS scavenging and antioxidant signalling by redox metallic and fullerene nanomaterials: Potential implications in ROS associated degenerative …

MJ Akhtar, M Ahamed, HA Alhadlaq… - Biochimica et Biophysica …, 2017 - Elsevier
Background The balance between oxidation and anti-oxidation is believed to be critical in
maintaining healthy biological systems. However, our endogenous antioxidant defense …

C60 fullerene enhances cisplatin anticancer activity and overcomes tumor cell drug resistance

S Prylutska, R Panchuk, G Gołuński, L Skivka… - Nano Research, 2017 - Springer
We formulated and analyzed a novel nanoformulation of the anticancer drug cisplatin (Cis)
with C 60 fullerene (C 60+ Cis complex) and showed its higher toxicity toward tumor cell …

Molecular dynamics simulations predict the pathways via which pristine fullerenes penetrate bacterial membranes

PC Hsu, D Jefferies, S Khalid - The journal of physical chemistry B, 2016 - ACS Publications
Carbon fullerenes are emerging as effective devices for different biomedical applications,
including the transportation of nanosized drugs and extraction of harmful oxidants and …

Biologically active water-soluble fullerene adducts: Das Glasperlenspiel (by H. Hesse)?

VV Sharoyko, SV Ageev, NE Podolsky… - Journal of Molecular …, 2021 - Elsevier
The review discusses prospects for the use of fullerenes and their various functionalised
adducts: polyhydroxylated fullerenes (fullerenols), carboxylated fullerenes, adducts with …

Insight into the interactions of fullerenes with biological membranes through molecular dynamics simulations

N Nisoh, V Jarerattanachat, C Dias… - … in Physics: X, 2024 - Taylor & Francis
This paper reviews our current understanding of how fullerene molecules interact with
biological membranes. First, we discuss how fullerenes permeate into biological …

Molecular mechanism of uptake of cationic photoantimicrobial phthalocyanine across bacterial membranes revealed by molecular dynamics simulations

PS Orekhov, EG Kholina… - The Journal of …, 2018 - ACS Publications
Phthalocyanines are aromatic macrocyclic compounds, which are structurally related to
porphyrins. In clinical practice, phthalocyanines are used in fluorescence imaging and …

State of aggregation and toxicity of aqueous fullerene solutions

OA Kyzyma, MV Avdeev, OI Bolshakova… - Applied Surface …, 2019 - Elsevier
An inevitable consequence of the growth of applications and corresponding production of
fullerenes is the accumulation of these molecules in natural aquatic environments and …

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

SR Varanasi, OA Guskova, A John… - The Journal of Chemical …, 2015 - pubs.aip.org
Fullerene C 60 sub-colloidal particle with diameter∼ 1 nm represents a boundary case
between small and large hydrophobic solutes on the length scale of hydrophobic hydration …

Blocking the Passage: C60 Geometrically Clogs K+ Channels

M Calvaresi, S Furini, C Domene, A Bottoni… - ACS nano, 2015 - ACS Publications
Classical molecular dynamics (MD) simulations combined with docking calculations,
potential of mean force estimates with the umbrella sampling method, and molecular …