scholarly journals Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative

2019 ◽  
Vol 205 (2) ◽  
pp. 147-154 ◽  
Author(s):  
Katarina Koruza ◽  
Brian P. Mahon ◽  
Matthew P. Blakeley ◽  
Andreas Ostermann ◽  
Tobias E. Schrader ◽  
...  
Keyword(s):  
Carbonic Anhydrase ◽  
Selective Inhibition ◽  
Neutron Crystallography

scholarly journals Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Annachiara Tinivella ◽  
Luca Pinzi ◽  
Giulio Rastelli
Keyword(s):  
Machine Learning ◽  
Carbonic Anhydrase ◽  
A Priori ◽  
Selective Inhibition ◽  
Great Promise ◽  
Classification Models ◽  
Machine Learning Classification ◽  
Central Interest ◽  
Human Carbonic Anhydrase ◽  
In Silico Models

AbstractThe development of selective inhibitors of the clinically relevant human Carbonic Anhydrase (hCA) isoforms IX and XII has become a major topic in drug research, due to their deregulation in several types of cancer. Indeed, the selective inhibition of these two isoforms, especially with respect to the homeostatic isoform II, holds great promise to develop anticancer drugs with limited side effects. Therefore, the development of in silico models able to predict the activity and selectivity against the desired isoform(s) is of central interest. In this work, we have developed a series of machine learning classification models, trained on high confidence data extracted from ChEMBL, able to predict the activity and selectivity profiles of ligands for human Carbonic Anhydrase isoforms II, IX and XII. The training datasets were built with a procedure that made use of flexible bioactivity thresholds to obtain well-balanced active and inactive classes. We used multiple algorithms and sampling sizes to finally select activity models able to classify active or inactive molecules with excellent performances. Remarkably, the results herein reported turned out to be better than those obtained by models built with the classic approach of selecting an a priori activity threshold. The sequential application of such validated models enables virtual screening to be performed in a fast and more reliable way to predict the activity and selectivity profiles against the investigated isoforms.

Cerebrovasodilatation through selective inhibition of the enzyme carbonic anhydrase. 2. Imidazo[2,1-b]thiadiazole and imidazo[2,1-b]thiazolesulfonamides

1980 ◽  
Vol 23 (2) ◽  
pp. 117-121 ◽  
Author(s):  
Ian T. Barnish ◽  
Peter E. Cross ◽  
Roger P. Dickinson ◽  
Brian Gadsby ◽  
Michael J. Parry ◽  
...  
Keyword(s):  
Carbonic Anhydrase ◽  
Selective Inhibition

scholarly journals "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation

Structure ◽  
2018 ◽  
Vol 26 (3) ◽  
pp. 383-390.e3 ◽  
Author(s):  
Andrey Kovalevsky ◽  
Mayank Aggarwal ◽  
Hector Velazquez ◽  
Matthew J. Cuneo ◽  
Matthew P. Blakeley ◽  
...  
Keyword(s):  
Carbonic Anhydrase ◽  
Human Carbonic Anhydrase ◽  
Clinical Drug ◽  
Neutron Crystallography

scholarly journals Discovery of novel isatin-based sulfonamides with potent and selective inhibition of the tumor-associated carbonic anhydrase isoforms IX and XII

2015 ◽  
Vol 13 (23) ◽  
pp. 6493-6499 ◽  
Author(s):  
Özlen Güzel-Akdemir ◽  
Atilla Akdemir ◽  
Nilgün Karalı ◽  
Claudiu T. Supuran
Keyword(s):  
Carbonic Anhydrase ◽  
Inhibitory Activity ◽  
Selective Inhibition ◽  
Carbonic Anhydrases

A series of 2/3/4-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)amino]benzenesulfonamides, obtained from substituted isatins and 2-, 3- or 4-aminobenzenesulfonamide, showed low nanomolar inhibitory activity against the tumor associated carbonic anhydrases IX and XII.

Cerebrovasodilatation through selective inhibition of the enzyme carbonic anhydrase. 1. Substituted benzenedisulfonamides

1978 ◽  
Vol 21 (9) ◽  
pp. 845-850 ◽  
Author(s):  
Peter E. Cross ◽  
Brian Gadsby ◽  
Gerald F. Holland ◽  
William M. McLamore
Keyword(s):  
Carbonic Anhydrase ◽  
Selective Inhibition ◽  
Carbonic Anhydrase 1

Cyclooxygenase-2 selective inhibition meloxicam-induced is correlated with gastric mucosa carbonic anhydrase activity

2000 ◽  
Vol 118 (4) ◽  
pp. A1296-A1297
Author(s):  
Ioan Puscas ◽  
Adrian Maghiar ◽  
Marcela Coltau ◽  
Teodor Maghiar ◽  
Ioan I. Puscas ◽  
...  
Keyword(s):  
Gastric Mucosa ◽  
Carbonic Anhydrase ◽  
Selective Inhibition ◽  
Carbonic Anhydrase Activity ◽  
Cyclooxygenase 2
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