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Structure and drug binding of the SARS-CoV-2 envelope protein transmembrane domain in lipid bilayers
- V. Mandala, M. McKay, A. A. Shcherbakov, A. Dregni, A. Kolocouris, M. Hong
- Biology, ChemistryNature structural & molecular biology
- 1 November 2020
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
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
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
- Chunlong Ma, Yanmei Hu, Jun Wang
- Biology, ChemistryACS pharmacology & translational science
- 9 October 2020
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
- M. Hong, V. Mandala, M. McKay, A. Shcherbakov, A. Dregni, A. Kolocouris
- Biology, ChemistryResearch square
- 24 September 2020
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…
- T. Mavromoustakos, A. Kolocouris, M. Zervou, P. Roumelioti, J. Matsoukas, R. Weisemann
- ChemistryJournal of medicinal chemistry
- 28 April 1999
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.
The design and synthesis of a potent Angiotensin II cyclic analogue confirms the ring cluster receptor conformation of the hormone Angiotensin II.
Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
- J. Thomaston, N. Polizzi, Athina Konstantinidi, Jun Wang, A. Kolocouris, W. DeGrado
- Biology, ChemistryJournal of the American Chemical Society
- 30 August 2018
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
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.
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.