scholarly journals Theoretical Study on Cyclopeptides as the Nanocarriers for Li+, Na+, K+and F−, Cl−, Br−

2015 ◽  
Vol 2015 ◽  
pp. 1-7 ◽  
Author(s):  
Lili Liu ◽  
Shimou Chen
Keyword(s):  
Hydrogen Bond ◽  
Binding Energy ◽  
Metal Ions ◽  
Theoretical Calculation ◽  
Theoretical Study ◽  
Interaction Process ◽  
Stable Complex ◽  
Electron Population ◽  
Monovalent Ions ◽  
Potential Use

The interaction process between a series of cyclopeptide compounds cyclo(Gly)n  (n=4,6,8)and monovalent ions (Li+, Na+, K+, F−, Cl−, and Br−) was studied using theoretical calculation. The mechanism of combination between the cyclo(Gly)nand ions was discussed through binding energy, Mulliken electron population, and hydrogen bond. It was found that for the same cyclopeptide the binding energy has the order of cyclo(Gly)n–Li+> cyclo(Gly)n–Na+> cyclo(Gly)n–K+and cyclo(Gly)n–F−> cyclo(Gly)n–Br−> cyclo(Gly)n–Cl−. The binding energy manifests the stable complex of cyclo(Gly)nand ions can be formed, and the different energy shows the potential use of cyclo(Gly)nas nanocarriers for metal ions or the extractant for ions separation.

A Pragmatic Pharmacophore Informatics Strategy to Discover New Potent Inhibitors Against Pim-3

2021 ◽  
Author(s):  
Sudhir Reddy Peddi ◽  
Ramalingam Kundenapally ◽  
Sree Kanth Sivan ◽  
Gururaj Somadi ◽  
vijjulatha manga
Keyword(s):  
Hydrogen Bond ◽  
Binding Energy ◽  
Binding Free Energy ◽  
Integration Site ◽  
Homology Modelling ◽  
Leukemia Virus ◽  
Md Simulations ◽  
Stable Complex ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor

Abstract Pim-3 (proviral integration site moloney murine leukemia virus-3) is an oncogene which encodes proteins belonging to serine/threonine kinase family, and PIM subfamily. It is generally over expressed in epithelial and hematological tumors. It is known to involve in numerous cellular functions such as cell growth, differentiation, survival, tumorigenesis and apoptosis. It also plays a crucial role in regulation of signal transduction cascades. Therefore it emerged as a hopefultherapeutic target for cancer treatment. In current study, indole derivatives having potent inhibitory activity against Pim 3 were taken and pharmacophore based virtual screening was carried out. A five point pharmacophore hypothesis with one hydrogen bond acceptor, one hydrogen bond donor and three aromatic rings i.e., ADRRR was developed with acceptable R2and Q2 values of 0.913 and 0.748 respectively. It was employed as a query and screening was conducted against Asinex and Otava lead library databases to screen out potent drug like candidates. The obtained compounds were subjected to SP, XP docking using 3D model of pim-3 which was constructed through comparative homology modelling and finally binding free energies were calculated for top hits. The docking and binding free energy studies revealed that six hit molecules showed higher binding energy in comparison to the best active molecule. Finally, MD simulations of the top hit with highest binding energy was carried out which indicated that the obtained hit N1 formed a stable complex with pim-3. We believe that these combined protocols will be helpful and cooperative to discover and design more potent pim-3 inhibitors in near future.

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions

1991 ◽  
Vol 95 (26) ◽  
pp. 10677-10681 ◽  
Author(s):  
Stephen R. Langhoff ◽  
Charles W. Bauschlicher ◽  
Harry Partridge ◽  
M. Sodupe
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Theoretical Study ◽  
Transition Metal Ions

Real-time measurement of the crystal violet adsorption behavior and interaction process at the silica–aqueous interface by near-field evanescent wave

2018 ◽  
Vol 20 (28) ◽  
pp. 19208-19220 ◽  
Author(s):  
Yan Xiong ◽  
Jie Chen ◽  
Ming Duan ◽  
Shenwen Fang
Keyword(s):  
Hydrogen Bond ◽  
Real Time ◽  
Crystal Violet ◽  
Evanescent Wave ◽  
Near Field ◽  
Time Measurement ◽  
Interaction Process ◽  
Electrostatic Attraction ◽  
Adsorption Model ◽  
Real Time Measurement

Orientation deposition of the CV adsorption model with electrostatic attraction to SiO−, hydrogen bond to SiOH, and van der Waals force to the surface.

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