The discovery of novel structural classes of antibiotics is urgently needed to address the ongoing antibiotic resistance crisis1–9. Deep learning approaches have aided in exploring chemical spaces1,10–15; these typically use black box models and do not
The discovery of novel structural classes of antibiotics is urgently needed to address the ongoing antibiotic resistance crisis1. Deep learning approaches have aided in exploring chemical spaces; these typically use black box models and do not provide chemical insights. Here we reasoned that the chemic...
Proton nuclear magnetic resonance (1H NMR) spectra were measured with Bruker AVANCE II-300 (300 MHz), AVANCE III-400 (400 MHz) spectrometers. Chemical shifts are given in parts per million (ppm) with tetramethylsilane as an internal standard, and coupling constants (J values) are given in ...
Proton aurorae are a distinct class of auroral phenomena caused by energetic protons precipitating into a planetary atmosphere. The defining observational signature is atomic hydrogen emissions from the precipitating particles after they obtain an electron from the neutral atmospheric gas, a process known ...
The discovery of bedaquiline highlighted energy metabolism in general and ATP synthase inhibition in particular as highly druggable. Very recently, Pethe and colleagues further validated the proton- motive force and ATP synthesis as a major TB drug target with the discovery of a ...
ranking of transcription levels due to the low sample size (n = 2). This pathway generates ATP from the equimolar catabolism of arginine. In other non-fermentative mollicutes, additional ATP is generated as the resulting ammonia establishes a proton gradient which drives ATP synthase50,51. ...
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In contrast, a simulation of an end- stacking mode revealed a dramatically weaker affinity and higher energy compared to a groove binding mode (Table S2). This result is consistent with the general lack of peak shifts in the 1H imino proton NMR spectra of 93del and T95-2T upon addition ...
A proton-pump inhibitor expedition: the case histories of omeprazole and esomeprazole. Nat. Rev. Drug Discov. 2, 132–139 (2003). CAS PubMed Google Scholar Savi, P. et al. Identification and biological activity of the active metabolite of clopidogrel. Thromb. Haemost. 84, 891–896 (2000...