Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Enrico Margiotta"'
Autor:
Silvia Gervasoni, Jitender Mehla, Charles R. Bergen, Inga V. Leus, Enrico Margiotta, Giuliano Malloci, Andrea Bosin, Attilio V. Vargiu, Olga Lomovskaya, Valentin V. Rybenkov, Paolo Ruggerone, Helen I. Zgurskaya
Publikováno v:
mBio, Vol 14, Iss 4 (2023)
ABSTRACT Transporters of the resistance-nodulation-cell division (RND) superfamily of proteins are the dominant multidrug efflux power of Gram-negative bacteria. The major RND efflux pump of Pseudomonas aeruginosa is MexAB-OprM, in which the inner me
Externí odkaz:
https://doaj.org/article/09f8ee5600f347ba91948b10681d1d33
Publikováno v:
Frontiers in Molecular Biosciences, Vol 10 (2023)
High-throughput screening (HTS) methods enable the empirical evaluation of a large scale of compounds and can be augmented by virtual screening (VS) techniques to save time and money by using potential active compounds for experimental testing. Struc
Externí odkaz:
https://doaj.org/article/535ef8d01e024811995501da78009c18
Autor:
Jitender Mehla, Giuliano Malloci, Rachael Mansbach, Cesar A. López, Ruslan Tsivkovski, Keith Haynes, Inga V. Leus, Sally B. Grindstaff, Robert H. Cascella, Napoleon D’Cunha, Liam Herndon, Nicolas W. Hengartner, Enrico Margiotta, Alessio Atzori, Attilio V. Vargiu, Pedro D. Manrique, John K. Walker, Olga Lomovskaya, Paolo Ruggerone, S. Gnanakaran, Valentin V. Rybenkov, Helen I. Zgurskaya
Publikováno v:
mBio, Vol 12, Iss 1 (2021)
Efflux pump avoidance and inhibition are desired properties for the optimization of antibacterial activities against Gram-negative bacteria. However, molecular and physicochemical interactions defining the interface between compounds and efflux pumps
Externí odkaz:
https://doaj.org/article/ad1e5b88030c459fa539ac7120f5edba
Autor:
Enrico Margiotta, Stefano Moro
Publikováno v:
Applied Sciences, Vol 9, Iss 5, p 821 (2019)
In the last decades, the field of therapeutic application in targeting the human A3 adenosine receptor has represented a rapidly growing area of research in adenosine field. Both agonists and antagonists have been described to have a potential applic
Externí odkaz:
https://doaj.org/article/9f77fe0456e9471293e2e197e24cb05f
Autor:
Mohammad Moniruzzaman, Valentin V. Rybenkov, Muhammad R. Uddin, Enrico Margiotta, Helen I. Zgurskaya, Connor J. Cooper, Keith M. Haynes, Feng Cao, Paolo Ruggerone, Giuliano Malloci, John K. Walker, Jerry M. Parks, Attilio Vittorio Vargiu, Inga V. Leus, Napoleon D’Cunha
Publikováno v:
ACS Infect Dis
Antibiotic resistance poses an immediate and growing threat to human health. Multidrug efflux pumps are promising targets for overcoming antibiotic resistance with small-molecule therapeutics. Previously, we identified a diaminoquinoline acrylamide,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0da6ff228e58d10c837c81e01b1ff3b9
https://europepmc.org/articles/PMC8668026/
https://europepmc.org/articles/PMC8668026/
Autor:
Enrico Margiotta, Célia Fonseca Guerra
Publikováno v:
Computational and Theoretical Chemistry, 1204. ELSEVIER
Computational & Theoretical Chemistry
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1204:113392, 1-8. Elsevier BV
Margiotta, E & Fonseca Guerra, C 2021, ' SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations ', COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol. 1204, 113392, pp. 1-8 . https://doi.org/10.1016/j.comptc.2021.113392
Computational & Theoretical Chemistry
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1204:113392, 1-8. Elsevier BV
Margiotta, E & Fonseca Guerra, C 2021, ' SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations ', COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol. 1204, 113392, pp. 1-8 . https://doi.org/10.1016/j.comptc.2021.113392
Graphical abstract
The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all
The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all
Publikováno v:
Journal of Computer-Aided Molecular Design. 32:1337-1346
The allosteric modulation of G protein-coupled receptors (GPCRs) by sodium ions has received considerable attention as crystal structures of several receptors, in their inactive conformation, show a Na+ ion bound to specific residues which, in the hu
Autor:
Valentin V. Rybenkov, Olga Lomovskaya, Sandrasegaram Gnanakaran, Robert H. Cascella, Ruslan Tsivkovski, Cesar A. Lopez, Giuliano Malloci, Helen I. Zgurskaya, Nicolas W. Hengartner, Enrico Margiotta, Rachael A. Mansbach, Napoleon D’Cunha, Alessio Atzori, Sally B. Grindstaff, Paolo Ruggerone, Inga V. Leus, Liam Herndon, Pedro D. Manrique, Jitender Mehla, Attilio Vittorio Vargiu, John K. Walker, Keith M. Haynes
Publikováno v:
mBio, Vol 12, Iss 1 (2021)
mBio
mBio
Efflux pump avoidance and inhibition are desired properties for the optimization of antibacterial activities against Gram-negative bacteria. However, molecular and physicochemical interactions defining the interface between compounds and efflux pumps
Autor:
Stephanie, Federico, Enrico, Margiotta, Stefano, Moro, Sonja, Kachler, Karl-Norbert, Klotz, Giampiero, Spalluto
Publikováno v:
RSC Med Chem
A(3) adenosine receptors were found to have a role in different pathological states, such as glaucoma, renal fibrosis, neuropathic pain and cancer. Consequently, it is important to utilize any molecular tool which could help to study these conditions
Autor:
F. Matthias Bickelhaupt, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, Enrico Margiotta, Stefano Moro, Gábor Paragi, Lucas de Azevedo Santos
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, 60, 1317-1328
Journal of chemical information and modeling, 60(3), 1317-1328. American Chemical Society
Journal of Chemical Information and Modeling, 60, 3, pp. 1317-1328
Margiotta, E, van der Lubbe, S C C, de Azevedo Santos, L, Paragi, G, Moro, S, Bickelhaupt, F M & Fonseca Guerra, C 2020, ' Halogen Bonds in Ligand-Protein Systems : Molecular Orbital Theory for Drug Design ', Journal of chemical information and modeling, vol. 60, no. 3, pp. 1317-1328 . https://doi.org/10.1021/acs.jcim.9b00946
Journal of Chemical Information and Modeling, 60, 1317-1328
Journal of chemical information and modeling, 60(3), 1317-1328. American Chemical Society
Journal of Chemical Information and Modeling, 60, 3, pp. 1317-1328
Margiotta, E, van der Lubbe, S C C, de Azevedo Santos, L, Paragi, G, Moro, S, Bickelhaupt, F M & Fonseca Guerra, C 2020, ' Halogen Bonds in Ligand-Protein Systems : Molecular Orbital Theory for Drug Design ', Journal of chemical information and modeling, vol. 60, no. 3, pp. 1317-1328 . https://doi.org/10.1021/acs.jcim.9b00946
Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge, since a th