Results 41 to 50 of about 130,723 (312)

A Novel Framework Integrating AI Model and Enzymological Experiments Promotes Identification of SARS-CoV-2 3CL Protease Inhibitors and Activity-based Probe [PDF]

Briefings in Bioinformatics, 2021, 2021
The identification of protein-ligand interaction plays a key role in biochemical research and drug discovery. Although deep learning has recently shown great promise in discovering new drugs, there remains a gap between deep learning-based and experimental approaches.
arxiv   +1 more source

Chemical informatics uncovers a new role for moexipril as a novel inhibitor of cAMP phosphodiesterase-4 (PDE4) [PDF]

, 2013
PDE4 is one of eleven known cyclic nucleotide phosphodiesterase families and plays a pivotal role in mediating hydrolytic degradation of the important cyclic nucleotide second messenger, cyclic 3′5′ adenosine monophosphate (cAMP).
Allcock, Ashburn, Baillie, Baillie, Brian K. Shoichet, Card, Christensen, Chrysant, Conti, David R. Adams, DeGraw, Edwards, Edwards, Fabbri, Gaulton, George S. Baillie, Giembycz, Gu, Gupta, Hert, Houslay, Houslay, Houslay, Huai, Irwin, Irwin, Jon P. Day, Keiser, Keiser, Klutchko, Krishna C. Yalla, Lee, Lugnier, MacKenzie, Marchmont, McCahill, Miles D. Houslay, Millar, Natesh, Nikolaev, O‘Donnell, Page, Paul, Ponsioen, Rabe, Ryan G. Coleman, Ryan T. Cameron, Sa, Schudt, Schwabe, Shepherd, Shoichet, Sin, Triner, Vasudevan, Wyvratt, Zhang   +56 more
core   +1 more source

Drug repurposing against COVID-19. focus on anticancer agents [PDF]

, 2020
The very limited time allowed to face the COVID-19 pandemic poses a pressing challenge to find proper therapeutic approaches. However, synthesis and full investigation from preclinical studies to phase III trials of new medications is a time-consuming ...
Ciliberto, Gennaro, Mancini, Rita, Paggi, Marco G   +2 more
core   +1 more source

Fractional-order susceptible-infected model: definition and applications to the study of COVID-19 main protease [PDF]

, 2020
We propose a model for the transmission of perturbations across the amino acids of a protein represented as an interaction network. The dynamics consists of a Susceptible-Infected (SI) model based on the Caputo fractional-order derivative. We find an upper bound to the analytical solution of this model which represents the worse-case scenario on the ...
arxiv   +1 more source

Distinct phosphorylation clusters determines the signalling outcome of the free fatty acid receptor FFA4/GPR120 [PDF]

, 2016
It is established that long-chain free fatty acids including ω-3 fatty acids mediate an array of biological responses through members of the free fatty acid receptor family, which includes FFA4.
Alvarez-Curto, Elisa, Butcher, Adrian J., Hudson, Brian D., Miller, Ashley M., Milligan, Graeme, Prihandoko, Rudi, Tobin, Andrew B., Ulven, Trond   +7 more
core   +2 more sources

Bioactive Effects of Curcumin in Human Immunodeficiency Virus Infection Along with the Most Effective Isolation Techniques and Type of Nanoformulations

International Journal of Nanomedicine, 2022
Monica Butnariu,1 Cristina Quispe,2 Niranjan Koirala,3,4 Sujan Khadka,5,6 Carla Marina Salgado-Castillo,7 Muhammad Akram,8 Rabia Anum,9 Balakyz Yeskaliyeva,10 Natália Cruz-Martins,11– 14 Miquel Martorell,15,16 Manoj Kumar,17 Radu Vasile Bagiu,18,19 Ahmad
Butnariu M, Quispe C, Koirala N, Khadka S, Salgado-Castillo CM, Akram M, Anum R, Yeskaliyeva B, Cruz-Martins N, Martorell M, Kumar M, Vasile Bagiu R, Abdull Razis AF, Sunusi U, Muhammad Kamal R, Sharifi-Rad J   +15 more
doaj  

Rigidity analysis of HIV-1 protease [PDF]

J. Phys.: Conf. Ser. 286, 012006, (2011), 2011
We present a rigidity analysis on a large number of X-ray crystal structures of the enzyme HIV-1 protease using the 'pebble game' algorithm of the software FIRST. We find that although the rigidity profile remains similar across a comprehensive set of high resolution structures, the profile changes significantly in the presence of an inhibitor.
arxiv   +1 more source

Clinical pharmacology of HIV protease inhibitors: focus on saquinavir, indinavir, and ritonavir.

Pharmacy world & science : PWS, 1997
In this review the clinical pharmacology of HIV protease inhibitors, a new class of antiretroviral drugs, is discussed. After considering HIV protease function and structure, the development of inhibitors of HIV protease is presented. Three protease inhibitors are reviewed in more detail: saquinavir, indinavir, and ritonavir.
Hoetelmans, R.M.W., Meenhorst, P.L., Mulder, J.W., Burger, D.M., Koks, C.H.W., Beijnen, J.H.   +5 more
openaire   +6 more sources

G protein-coupled receptor 35: an emerging target in inflammatory and cardiovascular disease [PDF]

, 2015
G protein-coupled receptor 35 (GPR35) is an orphan receptor, discovered in 1998, that has garnered interest as a potential therapeutic target through its association with a range of diseases.
Amanda E Mackenzie, Graeme eMilligan, Nina eDivorty, Nina eDivorty, Stuart A. Nicklin   +4 more
core   +3 more sources

The natural polyphenol fortunellin and its structural analogs are inhibitors of the SARS-CoV-2 main proteinase dimerization, as revealed by molecular simulation studies [PDF]

arXiv, 2020
3CL-Pro (or M-Pro) is the SARS-CoV-2 main protease, acting as a homodimer, is responsible for the cleavage of the large polyprotein 1ab transcript in proteins acting on viral growth and replication. 3CL-Pro has been one of the most studied SARS-CoV-2 proteins and the subject of therapeutic interventions, targeting its catalytic domain. A number of drug
arxiv