Janez Ilaš
YOU?
Author Swipe
View article: Tunable nucleofugality in carbamoyl-bearing covalent cholinesterase inhibitors
Tunable nucleofugality in carbamoyl-bearing covalent cholinesterase inhibitors Open
A handful of carbamate warheads is utilised in chemical biology to target serine hydrolases. The following case study on cholinesterases is the first comprehensive structure- reactivity exploration of the carbamoyl warhead, rather than one…
View article: One-pot HPLC method for simultaneous quantification of hydrogen peroxide and organic peroxides
One-pot HPLC method for simultaneous quantification of hydrogen peroxide and organic peroxides Open
View article: Impact of peroxide content in excipients and antioxidants on famotidine oxidative stability
Impact of peroxide content in excipients and antioxidants on famotidine oxidative stability Open
Famotidine, a widely used H 2 -receptor antagonist, exhibits sensitivity to oxidative degradation, particularly in the presence of excipients containing peroxide impurities. This study explores the oxidative stability of famotidine under v…
View article: The Quinoline Photoremovable Group (PPG) Platform—A Medicinal Chemist's Approach for Photocage Development and Applications
The Quinoline Photoremovable Group (PPG) Platform—A Medicinal Chemist's Approach for Photocage Development and Applications Open
Photoremovable protecting groups (PPGs) offer a straightforward solution for the temporary inactivation of biologically active substrates and their subsequent controlled release by light irradiation. Their relatively easy design and mode o…
View article: ATP-competitive inhibitors for cancer treatment – kinases and the world beyond
ATP-competitive inhibitors for cancer treatment – kinases and the world beyond Open
This review offers a detailed examination of small-molecule ATP-competitive inhibitors, placing particular emphasis on their role in targeting non-kinase proteins involved in the initiation and progression of cancer.
View article: Correction to “Identification of a Novel Structural Class of HV1 Inhibitors by Structure-Based Virtual Screening”
Correction to “Identification of a Novel Structural Class of HV1 Inhibitors by Structure-Based Virtual Screening” Open
View article: Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments Open
Rational drug design focuses on the explanation and prediction of complex formation between therapeutic targets and small-molecule ligands. As a third and often overlooked interacting partner, water molecules play a critical role in the th…
View article: Hiding in plain sight: Optimizing topoisomerase IIα inhibitors into Hsp90β selective binders
Hiding in plain sight: Optimizing topoisomerase IIα inhibitors into Hsp90β selective binders Open
View article: First dual inhibitors of human topoisomerase IIα and Hsp90 C-terminal domain inhibit the growth of Ewing sarcoma in vitro and in vivo
First dual inhibitors of human topoisomerase IIα and Hsp90 C-terminal domain inhibit the growth of Ewing sarcoma in vitro and in vivo Open
Heat shock protein 90 (Hsp90) and topoisomerase IIα (TopoIIα) are members of the GHKL protein superfamily, both with clinically validated roles as anticancer drug targets. We report the discovery of the first class of dual inhibitors targe…
View article: Improved N-phenylpyrrolamide inhibitors of DNA gyrase as antibacterial agents for high-priority bacterial strains
Improved N-phenylpyrrolamide inhibitors of DNA gyrase as antibacterial agents for high-priority bacterial strains Open
In this work, we describe an improved series of N-phenylpyrrolamide inhibitors that exhibit potent activity against DNA gyrase and are highly effective against high-priority gram-positive bacteria. The most potent compounds show low nanomo…
View article: Exploring the interaction of N-(benzothiazol-2-yl)pyrrolamide DNA gyrase inhibitors with the GyrB ATP-binding site lipophilic floor: A medicinal chemistry and QTAIM study
Exploring the interaction of N-(benzothiazol-2-yl)pyrrolamide DNA gyrase inhibitors with the GyrB ATP-binding site lipophilic floor: A medicinal chemistry and QTAIM study Open
View article: Identification of a Novel Structural Class of H<sub>V</sub>1 Inhibitors by Structure-Based Virtual Screening
Identification of a Novel Structural Class of H<sub>V</sub>1 Inhibitors by Structure-Based Virtual Screening Open
The human voltage-gated proton channel, hHV1, is highly expressed in various cell types including macrophages, B lymphocytes, microglia, sperm cells and also in various cancer cells. Overexpression of HV1 has been sho…
View article: Biolayer interferometry and its applications in drug discovery and development
Biolayer interferometry and its applications in drug discovery and development Open
Biolayer interferometry (BLI) is an optical 'dip-and-read' biosensor method for real-time, label-free analysis of biomolecular interactions. It can be used for kinetic analyses, analyte detection and quantitation with mid- to high throughp…
View article: Benzothiazole DNA gyrase inhibitors and their conjugates with siderophore mimics: design, synthesis and evaluation
Benzothiazole DNA gyrase inhibitors and their conjugates with siderophore mimics: design, synthesis and evaluation Open
Potent DNA gyrase and topoisomerase IV inhibitor bearing a siderophore mimic moiety displays improved antibacterial activity against Escherichia coli under iron-depleted conditions.
View article: New <i>N</i>-phenylpyrrolamide inhibitors of DNA gyrase with improved antibacterial activity
New <i>N</i>-phenylpyrrolamide inhibitors of DNA gyrase with improved antibacterial activity Open
New N -phenylpyrrolamide inhibitors of DNA gyrase were developed with excellent on-target activity and improved antibacterial activity.
View article: Analiza in nadzor zdravil: Učno gradivo za vaje
Analiza in nadzor zdravil: Učno gradivo za vaje Open
Pri vajah iz Analize in nadzora zdravil se ne ukvarjamo le z enačbami in laboratorijskimi napravami; gre tudi za razvoj zavesti o natančnosti, odgovornosti in etičnem ravnanju. Gre za ključ k razumevanju farmacevtske analize zdravil, kjer …
View article: Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens
Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens Open
We present a new series of 2-aminobenzothiazole-based DNA gyrase B inhibitors with promising activity against ESKAPE bacterial pathogens. Based on the binding information extracted from the cocrystal structure of DNA gyrase B inhibitor …
View article: Immunosuppressive effects of new thiophene-based KV1.3 inhibitors
Immunosuppressive effects of new thiophene-based KV1.3 inhibitors Open
View article: New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate <i>Staphylococcus aureus</i>
New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate <i>Staphylococcus aureus</i> Open
A new series of dual low nanomolar benzothiazole inhibitors of bacterial DNA gyrase and topoisomerase IV were developed. The resulting compounds show excellent broad-spectrum antibacterial activities against Gram-positive Enterococcus f…
View article: ATP-competitive inhibitors of human DNA topoisomerase IIα with improved antiproliferative activity based on N-phenylpyrrolamide scaffold
ATP-competitive inhibitors of human DNA topoisomerase IIα with improved antiproliferative activity based on N-phenylpyrrolamide scaffold Open
ATP-competitive inhibitors of human DNA topoisomerase II show potential for becoming the successors of topoisomerase II poisons, the clinically successful anticancer drugs. Based on our recent screening hits, we designed, synthesized and b…
View article: Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against <i>Acinetobacter baumannii</i> and <i>Pseudomonas aeruginosa</i>
Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against <i>Acinetobacter baumannii</i> and <i>Pseudomonas aeruginosa</i> Open
We have developed compounds with a promising activity against Acinetobacter baumannii and Pseudomonas aeruginosa, which are both on the WHO priority list of antibiotic-resistant bacteria. Starting from DNA gyrase inhibitor
View article: High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors
High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors Open
Bacterial DNA gyrase and topoisomerase IV control the topological state of DNA during replication and represent important antibacterial drug targets. To be successful as drug candidates, newly synthesized compounds must possess optimal lip…
View article: Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors
Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors Open
Heterocyclic electrophiles as small covalent fragments showed promising inhibitory activity on the antibacterial target MurA (UDP-N-acetylglucosamine 1-carboxyvinyltransferase, EC:2.5.1.7). Here, we report the second generation of heterocy…
View article: CCDC 2022199: Experimental Crystal Structure Determination
CCDC 2022199: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2022198: Experimental Crystal Structure Determination
CCDC 2022198: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Design, Synthesis, <i>in vitro</i> and <i>in silico</i> Characterization of 2‐Quinolone‐L‐alaninate‐1,2,3‐triazoles as Antimicrobial Agents
Design, Synthesis, <i>in vitro</i> and <i>in silico</i> Characterization of 2‐Quinolone‐L‐alaninate‐1,2,3‐triazoles as Antimicrobial Agents Open
Due to the ever‐increasing antimicrobial resistance there is an urgent need to continuously design and develop novel antimicrobial agents. Inspired by the broad antibacterial activities of various heterocyclic compounds such as 2‐quinolone…
View article: Selective DNA Gyrase Inhibitors: Multi-Target in Silico Profiling with 3D-Pharmacophores
Selective DNA Gyrase Inhibitors: Multi-Target in Silico Profiling with 3D-Pharmacophores Open
DNA gyrase is an important target for the development of novel antibiotics. Although ATP-competitive DNA gyrase (GyrB) inhibitors are a well-studied class of antibacterial agents, there is currently no representative used in therapy, large…
View article: Targeted Cancer Therapy Using Compounds Activated by Light
Targeted Cancer Therapy Using Compounds Activated by Light Open
Cancer chemotherapy is affected by a modest selectivity and toxic side effects of pharmacological interventions. Among novel approaches to overcome this limitation and to bring to therapy more potent and selective agents is the use of ligh…
View article: Exploring protein hotspots by optimized fragment pharmacophores
Exploring protein hotspots by optimized fragment pharmacophores Open
View article: Practical Synthesis and Application of Halogen-Doped Pyrrole Building Blocks
Practical Synthesis and Application of Halogen-Doped Pyrrole Building Blocks Open
A practical access to four new halogen-substituted pyrrole building blocks was realized in two to five synthetic steps from commercially available starting materials. The target compounds were prepared on a 50 mg to 1 g scale, and their co…