Daniel W Kneller
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Explore the profile of Daniel W Kneller including associated specialties, affiliations and a list of published articles.
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33
Citations
732
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Recent Articles
11.
Glaser J, Sedova A, Galanie S, Kneller D, Davidson R, Maradzike E, et al.
ACS Pharmacol Transl Sci
. 2022 Apr;
5(4):255-265.
PMID: 35434531
Inhibition of the SARS-CoV-2 main protease (M) is a major focus of drug discovery efforts against COVID-19. Here we report a hit expansion of non-covalent inhibitors of M. Starting from...
12.
Pavlova A, Lynch D, Daidone I, Zanetti-Polzi L, Smith M, Chipot C, et al.
Chem Sci
. 2022 Mar;
12(4):1513-1527.
PMID: 35356437
The main protease (M) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is an attractive target for antiviral therapeutics. Recently, many high-resolution apo and inhibitor-bound structures of M, a cysteine...
13.
Correy G, Kneller D, Phillips G, Pant S, Russi S, Cohen A, et al.
bioRxiv
. 2022 Feb;
PMID: 35169801
The NSP3 macrodomain of SARS CoV 2 (Mac1) removes ADP-ribosylation post-translational modifications, playing a key role in the immune evasion capabilities of the virus responsible for the COVID-19 pandemic. Here,...
14.
Kneller D, Gerlits O, Daemen L, Pavlova A, Gumbart J, Cheng Y, et al.
Phys Chem Chem Phys
. 2022 Jan;
24(6):3586-3597.
PMID: 35089990
Biomacromolecules are inherently dynamic, and their dynamics are interwoven into function. The fast collective vibrational dynamics in proteins occurs in the low picosecond timescale corresponding to frequencies of ∼5-50 cm....
15.
Hameedi M, Prates E, Garvin M, Mathews I, Amos B, Demerdash O, et al.
bioRxiv
. 2021 Nov;
PMID: 34816264
In addition to its essential role in viral polyprotein processing, the SARS-CoV-2 3C-like (3CLpro) protease can cleave human immune signaling proteins, like NF-κB Essential Modulator (NEMO) and deregulate the host...
16.
Kneller D, Zhang Q, Coates L, Louis J, Kovalevsky A
IUCrJ
. 2021 Nov;
8(Pt 6):973-979.
PMID: 34804549
SARS-CoV-2 emerged at the end of 2019 to cause an unprecedented pandemic of the deadly respiratory disease COVID-19 that continues to date. The viral main protease (M) is essential for...
17.
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor
Clyde A, Galanie S, Kneller D, Ma H, Babuji Y, Blaiszik B, et al.
J Chem Inf Model
. 2021 Nov;
62(1):116-128.
PMID: 34793155
Despite the recent availability of vaccines against the acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed importance especially in the context of emerging new...
18.
Kneller D, Li H, Galanie S, Phillips G, Labbe A, Weiss K, et al.
J Med Chem
. 2021 Oct;
64(23):17366-17383.
PMID: 34705466
Creating small-molecule antivirals specific for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) proteins is crucial to battle coronavirus disease 2019 (COVID-19). SARS-CoV-2 main protease (M) is an established drug target...
19.
Burnaman S, Kneller D, Wang Y, Kovalevsky A, Weber I
J Mol Graph Model
. 2021 Aug;
108:108005.
PMID: 34419931
Drug resistance is a serious problem for controlling the HIV/AIDS pandemic. Current antiviral drugs show several orders of magnitude worse inhibition of highly resistant clinical variant PRS17 of HIV-1 protease...
20.
Agniswamy J, Kneller D, Ghosh A, Weber I
Biochem Biophys Res Commun
. 2021 Jun;
566:30-35.
PMID: 34111669
The emergence of multidrug resistant (MDR) HIV strains severely reduces the effectiveness of antiretroviral therapy. Clinical inhibitor darunavir (1) has picomolar binding affinity for HIV-1 protease (PR), however, drug resistant...