scholarly journals SERS and MD simulation studies of a kinase inhibitor demonstrate the emergence of a potential drug discovery tool

2014 ◽  
Vol 111 (29) ◽  
pp. 10416-10421 ◽  
Author(s):  
D. Karthigeyan ◽  
S. Siddhanta ◽  
A. H. Kishore ◽  
S. S. R. R. Perumal ◽  
H. Agren ◽  
...  
2021 ◽  
Vol 1227 ◽  
pp. 129390
Author(s):  
Nabajyoti Baildya ◽  
Abdul Ashik Khan ◽  
Narendra Nath Ghosh ◽  
Tanmoy Dutta ◽  
Asoke P. Chattopadhyay

2020 ◽  
Author(s):  
Sanaa Bardaweel

Recently, an outbreak of fatal coronavirus, SARS-CoV-2, has emerged from China and is rapidly spreading worldwide. As the coronavirus pandemic rages, drug discovery and development become even more challenging. Drug repurposing of the antimalarial drug chloroquine and its hydroxylated form had demonstrated apparent effectiveness in the treatment of COVID-19 associated pneumonia in clinical trials. SARS-CoV-2 spike protein shares 31.9% sequence identity with the spike protein presents in the Middle East Respiratory Syndrome Corona Virus (MERS-CoV), which infects cells through the interaction of its spike protein with the DPP4 receptor found on macrophages. Sitagliptin, a DPP4 inhibitor, that is known for its antidiabetic, immunoregulatory, anti-inflammatory, and beneficial cardiometabolic effects has been shown to reverse macrophage responses in MERS-CoV infection and reduce CXCL10 chemokine production in AIDS patients. We suggest that Sitagliptin may be beneficial alternative for the treatment of COVID-19 disease especially in diabetic patients and patients with preexisting cardiovascular conditions who are already at higher risk of COVID-19 infection.


2019 ◽  
Vol 08 (04) ◽  
Author(s):  
Fotini Trikka ◽  
Sofia Michailidou ◽  
Antonios M. Makris ◽  
Anagnostis Argiriou

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Sensen Zhang ◽  
Baolei Yuan ◽  
Jordy Homing Lam ◽  
Jun Zhou ◽  
Xuan Zhou ◽  
...  

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.


2013 ◽  
Vol 62 ◽  
pp. 777-784 ◽  
Author(s):  
Stefan O. Ochiana ◽  
Vidya Pandarinath ◽  
Zhouxi Wang ◽  
Rishika Kapoor ◽  
Mary Jo Ondrechen ◽  
...  

2019 ◽  
Vol 78 ◽  
pp. 398-413 ◽  
Author(s):  
Shahzaib Ahamad ◽  
Asimul Islam ◽  
Faizan Ahmad ◽  
Neeraj Dwivedi ◽  
Md. Imtaiyaz Hassan

2020 ◽  
Vol 44 (41) ◽  
pp. 17912-17923
Author(s):  
Kandhan Palanisamy ◽  
Muthuramalingam Prakash ◽  
Varatharaj Rajapandian

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.


2016 ◽  
Vol 29 (5) ◽  
pp. 055003 ◽  
Author(s):  
Priya Maheshwari ◽  
D Dutta ◽  
T Muthulakshmi ◽  
B Chakraborty ◽  
N Raje ◽  
...  

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