Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds

2004 ◽  
Vol 44 (3) ◽  
pp. 1042-1055 ◽  
Author(s):  
Alexander A. Oliferenko ◽  
Polina V. Oliferenko ◽  
Jonathan G. Huddleston ◽  
Robin D. Rogers ◽  
Vladimir A. Palyulin ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Drug Design ◽  
Aliphatic Compounds ◽  
Acidity And Basicity ◽  
Hydrogen Bond Acidity

scholarly journals Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.

ChemInform ◽  
2004 ◽  
Vol 35 (31) ◽  
Author(s):  
Alexander A. Oliferenko ◽  
Polina V. Oliferenko ◽  
Jonathan G. Huddleston ◽  
Robin D. Rogers ◽  
Vladimir A. Palyulin ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Drug Design ◽  
Aliphatic Compounds ◽  
Acidity And Basicity ◽  
Hydrogen Bond Acidity

Development of potential inhibitors of cell division protein kinase 2 by ligand based drug design

2021 ◽  
pp. 1-10
Author(s):  
Vildan Enisoğlu Atalay ◽  
Büşra Savaş
Keyword(s):  
Hydrogen Bond ◽  
Cell Division ◽  
Drug Design ◽  
Discovery Studio ◽  
Cyclin Dependent Kinases ◽  
Hydrogen Bond Interactions ◽  
Damage Repair ◽  
Cancer Types ◽  
Potential Inhibitors ◽  
Cycle Regulation

Cyclin-dependent kinases (CDKs) are commonly known by their role in cell cycle regulation which affects cancer mechanism. In many cancer types, CDKs show extreme activity or CDK inhibiting proteins are dysfunctional. Specifically, CDK2 plays an indispensable role in cell division especially in the G1/S phase and DNA damage repair. Therefore, it is important to find new potential CDK2 inhibitors. In this study, ligand-based drug design is used to design new potential CDK2 inhibitors. Y8 L ligand is obtained from the X-ray crystal structure of human CDK2 (PDB ID: 2XNB) (www.pdb.org) and used as a structure model. By adding hydrophilic and hydrophobic groups to the structure, a training set of 36 molecules is generated. Each molecule examined with Spartan’14 and optimized structures are used for docking to CDK2 structure by AutoDock and AutoDock Vina programs. Ligand-amino acid interactions are analysed with Discovery Studio Visualizer. Van der Waals, Pi-Pi T-shaped, alkyl, pi-alkyl, conventional hydrogen bond and carbon-hydrogen bond interactions are observed. By docking results and viewed interactions, some molecules are identified and discussed as potential CDK2 inhibitors. Additionally, 8 different QSAR descriptors obtained from Spartan’14, Preadmet and ALOGPS 2.1 programs are investigated with multiple linear regulation (MLR) analysis with SPSS program for their impact on affinity value.

scholarly journals Crystallinity of regenerated cellulose from [Bmim]Cl dependent on the hydrogen bond acidity/basicity of anti-solvents

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41004-41010 ◽  
Author(s):  
Zhaosheng Fan ◽  
Jianbo Chen ◽  
Wenji Guo ◽  
Fang Ma ◽  
Suqin Sun ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Fourier Transform ◽  
Ftir Spectroscopy ◽  
Molecular Diffusion ◽  
Diffusion Processes ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Regenerated Cellulose ◽  
Hydrogen Bond Acidity

Attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy was used to monitor the molecular diffusion processes of four anti-solvents in situ.

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