scholarly journals 3D Structures and Molecular Evolution of Ion Channels

2018 ◽  
Author(s):  
Denis B. Tikhonov ◽  
Boris S. Zhorov
Keyword(s):  
Molecular Evolution ◽  
Ion Channels ◽  
3D Structures

scholarly journals iCDI-W2vCom: Identifying the Ion Channel–Drug Interaction in Cellular Networking Based on word2vec and node2vec

2021 ◽  
Vol 12 ◽  
Author(s):  
Jie Zheng ◽  
Xuan Xiao ◽  
Wang-Ren Qiu
Keyword(s):  
Drug Interaction ◽  
Ion Channels ◽  
Ion Channel ◽  
Drug Target ◽  
Research Work ◽  
Potential Method ◽  
3D Structures ◽  
Target Drug ◽  
Drug Compound ◽  
User Friendly

Ion channels are the second largest drug target family. Ion channel dysfunction may lead to a number of diseases such as Alzheimer’s disease, epilepsy, cephalagra, and type II diabetes. In the research work for predicting ion channel–drug, computational approaches are effective and efficient compared with the costly, labor-intensive, and time-consuming experimental methods. Most of the existing methods can only be used to deal with the ion channels of knowing 3D structures; however, the 3D structures of most ion channels are still unknown. Many predictors based on protein sequence were developed to address the challenge, while most of their results need to be improved, or predicting web servers are missing. In this paper, a sequence-based classifier, called “iCDI-W2vCom,” was developed to identify the interactions between ion channels and drugs. In the predictor, the drug compound was formulated by SMILES-word2vec, FP2-word2vec, SMILES-node2vec, and ECFPs via a 1184D vector, ion channel was represented by the word2vec via a 64D vector, and the prediction engine was operated by the LightGBM classifier. The accuracy and AUC achieved by iCDI-W2vCom via the fivefold cross validation were 91.95% and 0.9703, which outperformed other existing predictors in this area. A user-friendly web server for iCDI-W2vCom was established at http://www.jci-bioinfo.cn/icdiw2v. The proposed method may also be a potential method for predicting target–drug interaction.

Molecular evolution of a cytochrome P450 for the synthesis of potential antidepressant (2R,6R)-hydroxynorketamine

2021 ◽  
Author(s):  
Ansgar Bokel ◽  
Michael C. Hutter ◽  
Vlada B. Urlacher
Keyword(s):  
Cytochrome P450 ◽  
Molecular Evolution ◽  
Cytochrome P450 Monooxygenase ◽  
P450 Monooxygenase ◽  
Effective Synthesis

Engineered cytochrome P450 monooxygenase CYP154E1 enables the effective synthesis of the potential antidepressant (2R,6R)-hydroxynorketamine via N-demethylation and regio- and stereoselective hydroxylation of (R)-ketamine.

Signalling gates in abscisic acid-mediated control of guard cell ion channels

1997 ◽  
Vol 100 (3) ◽  
pp. 481-490 ◽  
Author(s):  
Michael R. Blatt ◽  
Alexander Grabov
Keyword(s):  
Abscisic Acid ◽  
Ion Channels ◽  
Guard Cell
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