A type of silicones strengthened by vinylethylene carbonate functional polyorganosilsesquioxane and crosslinked by primary ammonia and cyclic carbonate reaction: Experimental and MD simulation studies

AbstractPannexin1 (PANX1) is a large-pore ATP efflux channel with a broad distribution, which allows the exchange of molecules and ions smaller than 1 kDa between the cytoplasm and extracellular space. In this study, we show that in human macrophages PANX1 expression is upregulated by diverse stimuli that promote pyroptosis, which is reminiscent of the previously reported lipopolysaccharide-induced upregulation of PANX1 during inflammasome activation. To further elucidate the function of PANX1, we propose the full-length human Pannexin1 (hPANX1) model through cryo-electron microscopy (cryo-EM) and molecular dynamics (MD) simulation studies, establishing hPANX1 as a homo-heptamer and revealing that both the N-termini and C-termini protrude deeply into the channel pore funnel. MD simulations also elucidate key energetic features governing the channel that lay a foundation to understand the channel gating mechanism. Structural analyses, functional characterizations, and computational studies support the current hPANX1-MD model, suggesting the potential role of hPANX1 in pyroptosis during immune responses.

Download Full-text

Carbon fullerene acts as potential lead molecule against prospective molecular targets of biofilm-producing multidrug-resistant Acinetobacter baumanni and Pseudomonas aerugenosa: computational modeling and MD simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1726821 ◽

2020 ◽

pp. 1-17

Author(s):

Sinosh Skariyachan ◽

Dharshini Gopal ◽

Sanjana Pratab Kadam ◽

Aditi G Muddebihalkar ◽

Akshay Uttarkar ◽

...

Keyword(s):

Computational Modeling ◽

Md Simulation ◽

Molecular Targets ◽

Multidrug Resistant ◽

Simulation Studies

Download Full-text

2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.12.017 ◽

2019 ◽

Vol 78 ◽

pp. 398-413 ◽

Cited By ~ 11

Author(s):

Shahzaib Ahamad ◽

Asimul Islam ◽

Faizan Ahmad ◽

Neeraj Dwivedi ◽

Md. Imtaiyaz Hassan

Keyword(s):

Molecular Docking ◽

Md Simulation ◽

Protein Targeting ◽

3D Qsar ◽

Simulation Studies ◽

Ftsz Protein

Download Full-text

Combined DFT and MD simulation studies of protein stability on imidazolium–water (ImH+Wn) clusters with aromatic amino acids

New Journal of Chemistry ◽

10.1039/d0nj03085f ◽

2020 ◽

Vol 44 (41) ◽

pp. 17912-17923

Author(s):

Kandhan Palanisamy ◽

Muthuramalingam Prakash ◽

Varatharaj Rajapandian

Keyword(s):

Amino Acids ◽

Protein Stability ◽

Md Simulation ◽

Protein Denaturation ◽

Aromatic Amino Acids ◽

Simulation Studies ◽

Π Stacking ◽

Hydrated Clusters

The hydrated clusters of protonated imidazole (ImH+) can induce protein denaturation through various kinds of monovalent interactions such as cation···π (stacking), N–H⋯π (T-shaped) and water-mediated O–H⋯O H-bonds.

Download Full-text