scholarly journals 3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

2017 ◽  
Vol 32 (1) ◽  
pp. 688-700 ◽  
Author(s):  
Yeganeh Entezari Heravi ◽  
Hassan Sereshti ◽  
Ali Akbar Saboury ◽  
Jahan Ghasemi ◽  
Marzieh Amirmostofian ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Carbonic Anhydrase ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Carbonic Anhydrase Ii ◽  
Qsar Studies ◽  
Model Protein ◽  
Human Carbonic Anhydrase

Pharmacophore modeling, virtual screening, and 3D-QSAR studies on a series of non-steroidal aromatase inhibitors

2014 ◽  
Vol 24 (5) ◽  
pp. 1901-1915 ◽  
Author(s):  
Huiding Xie ◽  
Kaixiong Qiu ◽  
Xiaoguang Xie
Keyword(s):  
Virtual Screening ◽  
Aromatase Inhibitors ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Qsar Studies ◽  
Steroidal Aromatase Inhibitors

Searching for novel Janus kinase-2 inhibitors using a combination of pharmacophore modeling, 3D QSAR studies and virtual screening

2016 ◽  
Vol 16 (999) ◽  
pp. 1-1
Author(s):  
Eleni Vrontaki ◽  
Georgia Melagraki ◽  
Antreas Afantitis ◽  
Thomas Mavromoustakos ◽  
George Kolliasc
Keyword(s):  
Virtual Screening ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Janus Kinase ◽  
Janus Kinase 2 ◽  
Qsar Studies

3D-QSAR study of sulfonamide inhibitors of human carbonic anhydrase II

2007 ◽  
Vol 42 (3) ◽  
pp. 365-372 ◽  
Author(s):  
Huoqiang Huang ◽  
Xulin Pan ◽  
Ninghua Tan ◽  
Guangzhi Zeng ◽  
Changjiu Ji
Keyword(s):  
Carbonic Anhydrase ◽  
3D Qsar ◽  
Carbonic Anhydrase Ii ◽  
Qsar Study ◽  
Human Carbonic Anhydrase

QSAR STUDIES ON HUMAN CARBONIC ANHYDRASE II INHIBITORS

INDIAN DRUGS ◽  
2021 ◽  
Vol 58 (11) ◽  
pp. 18-28
Author(s):  
Tanvi V. Wani ◽  
◽  
Mrunmayee P. Toraskar
Keyword(s):  
Carbonic Anhydrase ◽  
Nearest Neighbor ◽  
3D Qsar ◽  
Field Analysis ◽  
Molecular Field ◽  
Carbonic Anhydrase Ii ◽  
Carbonic Anhydrases ◽  
K Nearest Neighbor ◽  
Qsar Studies ◽  
Molecular Field Analysis

Carbonic anhydrase II is one of the forms of human α carbonic anhydrases which are ubiquitous metalloenzymes that catalyze inter-conversion of carbon dioxide and water to bicarbonate and proton, overexpression of which leads to disorders such as glaucoma. 2D and 3D Quantitative Structure Activity Relationship studies were carried out on previously synthesized series of sulfanilamide derivatives by VLife MDS software using stepwise variable, multi-linear regression and k-nearest neighbor molecular field analysis methods. 2D-QSAR model depicts contribution of halogens (such as chlorine and fluorine), methylene and oxygen atoms to inhibition of human carbonic anhydrases II activity. Using k-nearest neighbor molecular field analysis method two 3D-QSAR models (model A and B) were generated from which model A was found to be the best validated model with q2 (0.9494), pred_r2 (0.7367) and q2 _ se (0.2037). It displayed the fact that the inhibitory action of sulfanilamide derivatives against human carbonic anhydrases II is influenced by hydrophobicity and electro positivity.

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