ALL libraries (COBIB.SI union bibliographic/catalogue database)
-
Computer-aided structure-based optimization of 4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine derivatives as DNA gyrase B inhibitors [Elektronski vir]Gutierrez, Lucas J. ...Here we report a theoretical-experimental study of 4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine derivatives that act as inhibitors of bacterial DNA gyrase B (GyrB). A comprehensive analysis of the ... various molecular interactions that stabilize the molecular complexes was performed using combined theoretical techniques. Our results showed that QTAIM (Quantum Theory of Atoms In Molecules) calculations are a very useful tool for quantitatively describing the molecular interactions to determine which amino acids interact with the ligands. Moreover, our simulations have shown that this approach not only provides a detailed description of the different affinities of the ligands, but also has predictive power for compounds that have not yet been synthesized. In fact, we have synthesized and tested three new DNA gyrase inhibitors, two of which exhibit significant inhibitory activity. One of them binds spatially differently from known GyrB inhibitors because its 3-oxopropanoic acid moiety is oriented toward a previously unexplored subsite of the binding pocket.Source: New journal of chemistry [Elektronski vir]. - ISSN 1369-9261 (Vol. 47, iss. 8, 2023, str. 3692-3702)Type of material - e-article ; adult, seriousPublish date - 2023Language - englishCOBISS.SI-ID - 138355971
Author
Gutierrez, Lucas J. |
Vettorazzi, Marcela |
Dernovšek, Jaka |
Durcik, Martina |
Peterlin-Mašič, Lucija |
Tomašič, Tihomir |
Enriz, Ricardo D.
Topics
Farmacevtska kemija |
4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine derivatives |
inhibitors of bacterial DNA gyrase B |
molecular interactions
Shelf entry
Permalink
- URL:
Impact factor
Access to the JCR database is permitted only to users from Slovenia. Your current IP address is not on the list of IP addresses with access permission, and authentication with the relevant AAI accout is required.
Year | Impact factor | Edition | Category | Classification | ||||
---|---|---|---|---|---|---|---|---|
JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
Select the library membership card:
If the library membership card is not in the list,
add a new one.
DRS, in which the journal is indexed
Database name | Field | Year |
---|
Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
---|---|
Gutierrez, Lucas J. | |
Vettorazzi, Marcela | |
Dernovšek, Jaka | 54784 |
Durcik, Martina | 50490 |
Peterlin-Mašič, Lucija | 19317 |
Tomašič, Tihomir | 28334 |
Enriz, Ricardo D. |
Source: Personal bibliographies
and: SICRIS
Select pickup location:
Material pickup by post
Delivery address:
Address is missing from the member's data.
The address retrieval service is currently unavailable, please try again.
By clicking the "OK" button, you will confirm the pickup location selected above and complete the reservation process.
By clicking the "OK" button, you will confirm the above pickup location and delivery address, and complete the reservation process.
By clicking the "OK" button, you will confirm the address selected above and complete the reservation process.
Notification
Automatic login and reservation service currently not available. You can reserve the material on the Biblos portal or try again here later.
Subject headings in COBISS General List of Subject Headings
Select pickup location
The material from the parent unit is free. If the material is delivered to the pickup location from another unit, the library may charge you for this service.
Pickup location | Material status | Reservation |
---|
Reservation in progress
Please wait a moment.
Reservation was successful.
Reservation failed.
Reservation...
Membership card:
Pickup location: