Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction

Autor: Antonella Ciancetta, Amandeep Kaur Gill, Tianyi Ding, Dmitry S. Karlov, George Chalhoub, Peter J. McCormick, Irina G. Tikhonova

Publikováno v: ACS Central Science, Vol 7, Iss 11, Pp 1847-1862 (2021)

Externí odkaz: https://doaj.org/article/cd3663d13dbc4b11b2c8d914f2668f64

A Facile Approach to Bis(isoxazoles), Promising Ligands of the AMPA Receptor

Autor: Dmitry A. Vasilenko, Kirill S. Sadovnikov, Kseniya N. Sedenkova, Dmitry S. Karlov, Eugene V. Radchenko, Yuri K. Grishin, Victor B. Rybakov, Tamara S. Kuznetsova, Vladimir L. Zamoyski, Vladimir V. Grigoriev, Vladimir A. Palyulin, Elena B. Averina

Publikováno v: Molecules, Vol 26, Iss 21, p 6411 (2021)

A convenient synthetic approach to novel functionalized bis(isoxazoles), the promising bivalent ligands of the AMPA receptor, was elaborated. It was based on the heterocyclization reactions of readily available electrophilic alkenes with the tetranit

Externí odkaz: https://doaj.org/article/732b363d7e634168a92b75b3ea43dab0

Delineating Substrate Specificity in Lactobacillus salivarius Bile Salt Hydrolase

Autor: Dmitry S. Karlov, Sarah L. Long, Ximin Zeng, Fuzhou Xu4, Kanhaya Lal, Liu Cao, Karim Hayoun, Jun Lin, Susan A. Joyce, Irina G. Tikhonova

The input files of BSH molecular dynamics simulations, and simulation trajectories analysis are provided.
Bile Salt Hydrolases (BSHs) are currently investigated as target enzymes for metabolic regulators in humans and growth promoters in farm an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::089cd13d25b85e6c96b9e7cc62f4389b

Intermolecular interactions in G protein-coupled receptor allosteric sites at the membrane interface from molecular dynamics simulations and quantum chemical calculations

Autor: Tianyi Ding, Dmitry S. Karlov, Almudena Pino-Angeles, Irina G. Tikhonova

Publikováno v: Ding, T, Karlov, D S, Pino-Angeles, A & Tikhonova, I G 2022, ' Intermolecular interactions in G protein-coupled receptor allosteric sites at the membrane interface from molecular dynamics simulations and quantum chemical calculations ', Journal of Chemical Information and Modeling, vol. 62, no. 19, pp. 4736–4747 . https://doi.org/10.1021/acs.jcim.2c00788

Allosteric modulators are called promising candidates in G protein-coupled receptor (GPCR) drug development by displaying subtype selectivity and more specific receptor modulation. Among the allosteric sites known to date, cavities at the receptor-li

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c2c0f57a696a968bc4e0988e2faa73f1
https://pure.qub.ac.uk/en/publications/d024882a-8c0f-4835-a9aa-bacfaed4cac3

Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses

Autor: Dmitry S. Karlov, Sarah L. Long, Ximin Zeng, Fuzhou Xu, Kanhaya Lal, Liu Cao, Karim Hayoun, Jun Lin, Susan A. Joyce, Irina G. Tikhonova

Publikováno v: Karlov, D S, Long, S L, Zeng, X, Xu, F, Lal, K, Cao, L, Hayoun, K, Lin, J, Joyce, S A & Tikhonova, I G 2023, ' Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses ', Structure, vol. 31, no. 5, pp. 629-638.e5 . https://doi.org/10.1016/j.str.2023.02.014

Bile Salt Hydrolases (BSHs) are currently investigated as target enzymes for metabolic regulators in humans and growth promoters in farm animals. Understanding structural features underlying substrate specificity is necessary for inhibitor design. He

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42a0e1beb86af2a45450d162db3c0903
https://doi.org/10.1016/j.str.2023.02.014