<abstract xmlns="http://www.w3.org/1999/xhtml"><p> Combinatorial library of novel benzenesulfonamides was docked (Schrodinger Glide) into mycobacterial carbonic anhydrase (mtCA II) and human (hCA II) isoforms with an aim to find drug candidates with selective activity on mtCA II. The predicted selectivity was calculated based on optimized MM-GBSA free energies for ligand enzyme interactions. Selectivity, LogP (o/w) and interaction energy were used to calculate the selection index which determined the subset of best scoring molecules selected for further evaluation. Structure-activity relationship was found for fragment subsets, showing us the possible way regarding how to influence lipophilicity without affecting ligand-enzyme binding properties.</p></abstract>

Combinatorial library of novel benzenesulfonamides was docked (Schrodinger Glide) into mycobacterial carbonic anhydrase (mtCA II) and human (hCA II) isoforms with an aim to find drug candidates with selective activity on mtCA II. The predicted selectivity was calculated based on optimized MM-GBSA free energies for ligand enzyme interactions. Selectivity, LogP (o/w) and interaction energy were used to calculate the selection index which determined the subset of best scoring molecules selected for further evaluation. Structure-activity relationship was found for fragment subsets, showing us the possible way regarding how to influence lipophilicity without affecting ligand-enzyme binding properties.

Virtual screening of combinatorial library of novel benzenesulfonamides on mycobacterial carbonic anhydrase II

European Pharmaceutical Journal

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Combinatorial library of novel benzenesulfonamides was docked (Schrodinger Glide) into mycobacterial carbonic anhydrase (mtCA II) and human (hCA II) isoforms...

Virtual screening of combinatorial library of novel benzenesulfonamides on mycobacterial carbonic anhydrase II

Article Category: Original research article

Publié en ligne: 07 févr. 2017

Pages: 1 - 6

Reçu: 22 juin 2016

Accepté: 28 sept. 2016

DOI: https://doi.org/10.1515/afpuc-2016-0020

Mots clés
Tuberculosis - carbonic anhydrase inhibitors - virtual screening - ADME prediction

© by V. Garaj

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Virtual screening of combinatorial library of novel benzenesulfonamides on mycobacterial carbonic anhydrase II

Article Category: Original research article

Publié en ligne: 07 févr. 2017

Pages: 1 - 6

Reçu: 22 juin 2016

Accepté: 28 sept. 2016

DOI: https://doi.org/10.1515/afpuc-2016-0020

Mots clésTuberculosis - carbonic anhydrase inhibitors - virtual screening - ADME prediction

© by V. Garaj

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Mots clés
Tuberculosis - carbonic anhydrase inhibitors - virtual screening - ADME prediction