Structure, conformation, and dynamics of bioactive oligosaccharides: theoretical approaches and experimental validations

A Imberty, S Pérez - Chemical reviews, 2000 - ACS Publications
In nature, carbohydrates form an important family of biomolecules, as simple or complex
carbohydrates, either alone or covalently linked to proteins or lipids. Most of the earlier …

Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking, and approach with molecular dynamics, RMSD, RMSF, H …

AM da Fonseca, BJ Caluaco, JMC Madureira… - Molecular …, 2024 - Springer
Abstract Severe Acute Respiratory Syndrome caused by a coronavirus is a recent viral
infection. There is no scientific evidence or clinical trials to indicate that possible therapies …

Carbohydrate force fields

BL Foley, MB Tessier, RJ Woods - Wiley Interdisciplinary …, 2012 - Wiley Online Library
Carbohydrates present a special set of challenges to the generation of force fields. First, the
tertiary structures of monosaccharides are complex merely by virtue of their exceptionally …

[BOG][B] Conformation of carbohydrates

VSR Rao - 2019 - taylorfrancis.com
This text will give the reader a firm understanding of all aspects of carbohydrate
conformation by describing and explaining the importance of interactions between …

Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening

Z Li, B Yang, Y Ding, J Meng, J Hu, X Zhou, L Liu… - International Journal of …, 2023 - Elsevier
Plant diseases caused by malignant and refractory phytopathogenic viruses have
considerably restricted crop yields and quality. To date, drug design targeting functional …

Thermodynamics of monosaccharide binding to concanavalin A, pea (Pisum sativum) lectin, and lentil (Lens culinaris) lectin.

FP Schwarz, KD Puri, RG Bhat, A Surolia - Journal of Biological Chemistry, 1993 - ASBMB
Titration calorimetry measurements of the binding of methyl alpha-D-mannopyranoside (Me
alpha Man), D-mannopyranoside (Man), methyl alpha-D-glucopyranoside (Me alpha Glu) …

Diversity-oriented synthesis of spiropyrrolo [1, 2-a] isoquinoline derivatives via diastereoselective and regiodivergent three-component 1, 3-dipolar cycloaddition …

A Toumi, S Boudriga, K Hamden, I Daoud… - The Journal of …, 2021 - ACS Publications
An efficient diastereoselective route is developed to get access to novel spiropyrrolo [1, 2-a]
isoquinoline-oxindole skeletons by a one-pot three-component [3+ 2] cycloaddition reaction …

In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

S Chtita, RT Fouedjou, S Belaidi, LA Djoumbissie… - Structural Chemistry, 2022 - Springer
In silico studies performed on the metabolites of four Cameroonian medicinal plants with a
view to propose potential molecules to fight against COVID-19 were carried out. At first …

Molecular modelling of the specific interactions involved in the amylose complexation by fatty acids

MC Godet, V Tran, MM Delage, A Buleon - International Journal of …, 1993 - Elsevier
Comprehensive modelling of a fatty acid molecule inside a VH amylose helix is described. In
a first step, the docking of an acetic acid molecule near the helix entry was performed. The …

Involvement of water in carbohydrate− protein binding

C Clarke, RJ Woods, J Gluska, A Cooper… - Journal of the …, 2001 - ACS Publications
The interactions of trimannosides 1 and 2 with Con A were studied to reveal the effects of
displacement of well-ordered water molecules on the thermodynamic parameters of protein …