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Structure and drug binding of the SARS-CoV-2 envelope protein transmembrane domain in lipid bilayers
TLDR
The structure and the drug-binding site of E’s transmembrane domain (ETM), determined using solid-state NMR spectroscopy, sets the stage for designing E inhibitors as antiviral drugs.
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against Mpro and cathepsin L
TLDR
The structure of Mpro with calpain inhibitor II confirmed that the S1 pocket can accommodate a hydrophobic methionine side chain, challenging the idea that a Hydrophilic residue is necessary at this position.
Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against Mpro and cathepsin L
TLDR
The X-ray crystal structures of Mpro in complex with calpain inhibitors II and XII, and three analogues of GC-376, one of the most potent Mpro inhibitors in vitro provide new directions for the development of M Pro inhibitors as SARS-CoV-2 antivirals.
Ebselen, Disulfiram, Carmofur, PX-12, Tideglusib, and Shikonin Are Nonspecific Promiscuous SARS-CoV-2 Main Protease Inhibitors
TLDR
Overall, compelling evidence is provided suggesting that these six compounds are nonspecific SARS-CoV-2 Mpro inhibitors and urge the scientific community to be stringent with hit validation.
Structure and Drug Binding of the SARS-CoV-2 Envelope Protein in Phospholipid Bilayers
TLDR
The results indicate that SARS-CoV-2 E forms a structurally robust but bipartite channel whose N- and C-terminal halves can interact with drugs, ions and other viral and host proteins semi-independently.
An effort to understand the molecular basis of hypertension through the study of conformational analysis of losartan and sarmesin using a combination of nuclear magnetic resonance spectroscopy and
TLDR
Findings open a new avenue for synthetic chemists to design and synthesize peptidomimetic drugs based on the C-terminal segment of the proposed model of Sarmesin, a competitive antagonist of AII, which adopts a conformation which keeps in close proximity the key amino acids Sar1 (or Arg2)-Tyr(OMe)4-His6-Phe8.
Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
TLDR
X-ray crystal structures of the M2 proton channel with bound inhibitors reveal that ammonium groups bind to water-lined sites that are hypothesized to stabilize transient hydronium ions formed in the proton-conduction mechanism.
Discovery of SARS-CoV-2 Papain-like Protease Inhibitors through a Combination of High-Throughput Screening and a FlipGFP-Based Reporter Assay
TLDR
Overall, the PLpro inhibitors identified in this study represent promising candidates for further development as SARS-CoV-2 antivirals, and the FlipGFP-PLpro assay is a suitable surrogate for screeningPLpro inhibitors in the BSL-2 setting.
Improper hydrogen bonded cyclohexane C-Hax···Yax contacts: theoretical predictions and experimental evidence from 1H NMR spectroscopy of suitable axial cyclohexane models.
TLDR
The results suggest that the proton H(ax) electron cloud compression and the resulting increase in Δδ(γ-CH(2)) value can be effected not just from van der Waals spheres compression, but more generally from electrostatic attraction forces and van derWaals repulsion, both of which are improper H-bonding components.
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