Electrochemical aptasensors for antibiotics detection: Recent achievements and applications for monitoring food safety

G Evtugyn, A Porfireva, G Tsekenis, V Oravczova… - Sensors, 2022 - mdpi.com
Antibiotics are often used in human and veterinary medicine for the treatment of bacterial
diseases. However, extensive use of antibiotics in agriculture can result in the contamination …

Aptamer conformational dynamics modulate neurotransmitter sensing in nanopores

A Stuber, A Douaki, J Hengsteler, D Buckingham… - Acs Nano, 2023 - ACS Publications
Aptamers that undergo conformational changes upon small-molecule recognition have been
shown to gate the ionic flux through nanopores by rearranging the charge density within the …

Predicting coronary heart disease using an improved LightGBM model: Performance analysis and comparison

H Yang, Z Chen, H Yang, M Tian - IEEE Access, 2023 - ieeexplore.ieee.org
Coronary heart disease (CHD) is a dangerous condition that cannot be completely cured.
Accurate detection of early coronary artery disease can assist physicians in treating patients …

High-throughput and computational techniques for aptamer design

RK Kar - Expert Opinion on Drug Discovery, 2024 - Taylor & Francis
Introduction Aptamers refer to short ssDNA/RNA sequences that target small molecules,
proteins, or cells. Aptamers have significantly advanced diagnostic applications, including …

Exploring structures and dynamics of protamine molecules through molecular dynamics simulations

H Shadman, CE Gallops, JD Ziebarth… - ACS …, 2022 - ACS Publications
Protamines are arginine-rich proteins that condense DNA in sperm. Despite their importance
in reproduction, information on protamine structure is scarce. We, therefore, used molecular …

Mechanistic insights of polyphenolic compounds from Rosemary bound to their protein targets obtained by molecular dynamics simulations and free-energy …

S Lešnik, M Jukič, U Bren - Foods, 2023 - mdpi.com
Rosemary represents an important medicinal plant that has been attributed with various
health-promoting properties, especially antioxidative, anti-inflammatory, and …

Fortuitous correlations in molecular dynamics simulations: Their harmful influence on the probability distributions of the main principal components

J Palma, G Pierdominici-Sottile - ACS omega, 2024 - ACS Publications
Nonsense correlations frequently develop between independent random variables that
evolve with time. Therefore, it is not surprising that they appear between the components of …

Prediction of aptamer–small-molecule interactions using metastable states from multiple independent molecular dynamics simulations

AF Rodríguez Serrano, IM Hsing - Journal of Chemical Information …, 2022 - ACS Publications
Understanding aptamer–ligand interactions is necessary to rationally design aptamer-based
systems. Commonly used in silico tools have proven to be accurate to predict RNA and DNA …

Copper-mediated cyclization of thiosemicarbazones leading to 1, 3, 4-thiadiazoles: Structural elucidation, DFT calculations, in vitro biological evaluation and in silico …

V Manakkadan, J Haribabu… - … Acta Part A: Molecular …, 2024 - Elsevier
Cancer's global impact necessitates innovative and less toxic treatments.
Thiosemicarbazones (TSCs), adaptable metal chelators, offer such potential. In this study …

Molecular Dynamics Simulations of the Aptamer Domain of Guanidinium Ion Binding Riboswitch ykkC-III: Structural Insights into the Discrimination of Cognate and …

I Negi, AS Mahmi, P Seelam Prabhakar… - Journal of Chemical …, 2021 - ACS Publications
Guanidinium ion is a toxic cellular metabolite. The ykkC-III riboswitch, an mRNA stretch,
regulates the gene expression by undergoing a conformational change in response to the …