Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23202-23209 ◽  
Author(s):  
Ruijuan Li ◽  
Xiaolin Su ◽  
Zheng Chen ◽  
Wanxu Huang ◽  
Yali Wang ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Virtual Screening ◽  
Chemical Modification ◽  
Low Molecular Weight ◽  
Screening Approach ◽  
P21 Activated Kinase ◽  
Virtual Screening Approach

Novel PAK4 inhibitors were discovered using structure-based virtual screening approach for further chemical modification.

Research on Chemical Modification of Wood of Fast-Growing Poplar

2013 ◽  
Vol 749 ◽  
pp. 461-465
Author(s):  
De Jun Shen ◽  
Chang Hai Yu ◽  
Zhen Xing
Keyword(s):  
Mechanical Properties ◽  
Molecular Weight ◽  
Structural Material ◽  
Chemical Modification ◽  
Orthogonal Test ◽  
Low Molecular Weight ◽  
Wood Structure ◽  
Optimum Conditions ◽  
Fast Growing ◽  
Performance Requirements

This topic is considered to modify the fast-growing Poplar to improve the properties, in order to fully meet the performance requirements for the structural material. This study aims to improve the dimensional stability and some other mechanical properties through impregnated with the low-molecular-weight PF resin. Through design orthogonal test in different mole ratio of Formaldehyde and Phenol, different amount of NaOH and PVA, we make PF resin to impregnate Poplar and pressing into laminated timber to measure bonding strength, MOR, MOE. The study indicated that: the optimum conditions of the low molecular weight PF resin for modify Poplar are: mole ratio of Formaldehyde and Phenol is 2.4, mole ratio of NaOH and phenol is 0.05, amount of PVA is 3% of the phenol. Under this condition Poplar specimen got the biggest increase in various properties and it can satisfy the requirements of the outdoor wood structure.

scholarly journals Identification of Previously Unrecognized Antiestrogenic Chemicals Using a Novel Virtual Screening Approach

2006 ◽  
Vol 19 (12) ◽  
pp. 1595-1601 ◽  
Author(s):  
Ching Y. Wang ◽  
Ni Ai ◽  
Sonia Arora ◽  
Karthigeyan Nagarajan ◽  
Randy Zauhar ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Screening Approach ◽  
Virtual Screening Approach

Identification of Novel Antitubulin Agents by Using a Virtual Screening Approach Based on a 7-Point Pharmacophore Model of the Tubulin Colchi-Site

2011 ◽  
Vol 78 (6) ◽  
pp. 913-922 ◽  
Author(s):  
Alberto Massarotti ◽  
Sewan Theeramunkong ◽  
Ornella Mesenzani ◽  
Antonio Caldarelli ◽  
Armando A. Genazzani ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Pharmacophore Model ◽  
Screening Approach ◽  
Virtual Screening Approach

scholarly journals GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search.

ChemInform ◽  
2007 ◽  
Vol 38 (42) ◽  
Author(s):  
Jian-Zhong Chen ◽  
Junmei Wang ◽  
Xiang-Qun Xie
Keyword(s):  
Virtual Screening ◽  
Screening Approach ◽  
Gpcr Structure ◽  
Virtual Screening Approach

Multilevel virtual screening approach for discovery of thymidine phosphorylase inhibitors as potential anticancer agents

2022 ◽  
Vol 1249 ◽  
pp. 131648
Author(s):  
Dorota Stary ◽  
Jędrzej Kukułowicz ◽  
Izabella Góral ◽  
Hanna Baltrukevich ◽  
Marharyta Barbasevich ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Anticancer Agents ◽  
Thymidine Phosphorylase ◽  
Screening Approach ◽  
Virtual Screening Approach

Identification of potent bovine viral diarrhea virus inhibitors by a structure-based virtual screening approach

2019 ◽  
Vol 29 (2) ◽  
pp. 262-266 ◽  
Author(s):  
Eliana F. Castro ◽  
Juan J. Casal ◽  
María J. España de Marco ◽  
Leandro Battini ◽  
Matías Fabiani ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Bovine Viral Diarrhea Virus ◽  
Bovine Viral Diarrhea ◽  
Diarrhea Virus ◽  
Viral Diarrhea ◽  
Screening Approach ◽  
Viral Diarrhea Virus ◽  
Virtual Screening Approach
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