Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase

Autor: Andrej Perdih, Tomaz Solmajer, Gerhard Wolber

Publikováno v: Journal of Computer-Aided Molecular Design. 27:723-738

The biosynthetic pathway of the bacterial peptidoglycan, where MurD is an enzyme involved at the intracellular stage of its construction, represents a collection of highly selective macromolecular targets for novel antibacterial drug design. In this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2688955fec313a7d8917febd1ce888e7
https://doi.org/10.1007/s10822-013-9673-3

Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization

Autor: Andrej Perdih, Darko Kocjan, Simona Golic Grdadolnik, Stanislav Gobec, Hélène Barreteau, Kaja Pureber, Gerhard Wolber, Martina Hrast, Tomaz Solmajer

Publikováno v: Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design, 2015, 29 (6), pp.541-60. ⟨10.1007/s10822-015-9843-6⟩
Journal of Computer-Aided Molecular Design, Springer Verlag, 2015, 29 (6), pp.541-60. 〈10.1007/s10822-015-9843-6〉
Journal of Computer-Aided Molecular Design, Springer Verlag, 2015, 29 (6), pp.541-60. ⟨10.1007/s10822-015-9843-6⟩

International audience; Bacterial resistance to the available antibiotic agents underlines an urgent need for the discovery of novel antibacterial agents. Members of the bacterial Mur ligase family MurC-MurF involved in the intracellular stages of th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dbe40f21aa7439a24ed7aaffc864aa2
https://hal.science/hal-01433332

Inhibitor design strategy based on an enzyme structural flexibility: a case of bacterial MurD ligase

Autor: Tomaz Solmajer, Andrej Perdih, Martina Hrast, Hélène Barreteau, Stanislav Gobec, Gerhard Wolber

Publikováno v: Journal of chemical information and modeling. 54(5)

Increasing bacterial resistance to available antibiotics stimulated the discovery of novel efficacious antibacterial agents. The biosynthesis of the bacterial peptidoglycan, where the MurD enzyme is involved in the intracellular phase of the UDP-MurN

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fad1ad9726a1ff080b0157c64e58f77d
https://pubmed.ncbi.nlm.nih.gov/24724969

Quantitative Structure−Activity Relationship of Flavonoid Analogues. 3. Inhibition of p56lck Protein Tyrosine Kinase

Autor: Tomaz Solmajer, Milan Randić, Marko Oblak

Publikováno v: Journal of Chemical Information and Computer Sciences. 40:994-1001

Quantitative structure-activity relationship (QSAR) studies on 104 flavonoid derivatives as p56lck protein tyrosine kinase (PTK) inhibitors were performed, using a large number of molecular descriptors calculated by CODESSA software. Multiple linear

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a492f4683f064b084f21abc5f01ec9c
https://doi.org/10.1021/ci000001a

Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against Mycobacterium tuberculosis

Autor: Andrej Perdih, Tomaz Solmajer, Nikola Minovski, Marjana Novič

Publikováno v: Journal of computational chemistry. 34(9)

A classical protein sequence alignment and homology modeling strategy were used for building three Mycobacterium tuberculosis-DNA gyrase protein models using the available topoII-DNA-6FQ crystal structure complexes originating from different organism

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1139a500cabc07c7c7235076ecc611d4
https://pubmed.ncbi.nlm.nih.gov/23280926