Unrealized targets in the discovery of antibiotics for gram-negative bacterial infections

U Theuretzbacher, B Blasco, M Duffey… - Nature Reviews Drug …, 2023 - nature.com
Advances in areas that include genomics, systems biology, protein structure determination
and artificial intelligence provide new opportunities for target-based antibacterial drug …

[HTML][HTML] Best practices in current models mimicking drug permeability in the gastrointestinal tract-An UNGAP review

JP O'Shea, P Augustijns, M Brandl, DJ Brayden… - European Journal of …, 2022 - Elsevier
The absorption of orally administered drug products is a complex, dynamic process,
dependant on a range of biopharmaceutical properties; notably the aqueous solubility of a …

Molecular docking and molecular dynamics simulation

S Singh, QB Baker, DB Singh - Bioinformatics, 2022 - Elsevier
Computational drug discovery methods provide valuable insights into the understanding of
protein–ligand interaction systems in a virtual manner. Molecular docking and …

Design and Synthesis of New Quinoxaline Derivatives as Potential Histone Deacetylase Inhibitors Targeting Hepatocellular Carcinoma: In Silico, In Vitro, and SAR …

C Ma, MS Taghour, A Belal, ABM Mehany… - Frontiers in …, 2021 - frontiersin.org
Guided by the structural optimization principle and the promising anticancer effect of the
quinoxaline nucleus, a new series of novel HDAC inhibitors were designed and …

In silico methods for identification of potential active sites of therapeutic targets

J Liao, Q Wang, F Wu, Z Huang - Molecules, 2022 - mdpi.com
Target identification is an important step in drug discovery, and computer-aided drug target
identification methods are attracting more attention compared with traditional drug target …

Computational approach for drug discovery against Gardnerella vaginalis in quest for safer and effective treatments for bacterial vaginosis

C Fan, Z Basharat, K Mah, CR Wei - Scientific Reports, 2024 - nature.com
Bacterial vaginosis (BV), primarily attributed to Gardnerella vaginalis, poses significant
challenges due to antibiotic resistance and suboptimal treatment outcomes. This study …

Simulation models for prediction of bioavailability of medicinal drugs—the interface between experiment and computation

ME Soliman, AT Adewumi, OB Akawa, TI Subair… - AAPS …, 2022 - Springer
The oral drug bioavailability (BA) problems have remained inevitable over the years,
impairing drug efficacy and indirectly leading to eventual human morbidity and mortality …

[PDF][PDF] Gieleci nska

M Kciuk, M Malinowska - Molecules, 2023 - pdfs.semanticscholar.org
Multicomponent reactions have emerged as an important approach for the synthesis of
diverse and complicated chemical compounds. They have various advantages over two …

Design, synthesis, In-vitro, In-silico and DFT studies of novel functionalized isoxazoles as antibacterial and antioxidant agents

A Arzine, O Abchir, M Chalkha, K Chebbac… - … Biology and Chemistry, 2024 - Elsevier
A series of new isoxazolederivatives incorporating the sulfonate ester function has been
synthesized from 2-benzylidenebenzofuran-3 (2 H)-one, known as aurone. The synthesis of …

Assessment of sedative activity of fraxin: In vivo approach along with receptor binding affinity and molecular interaction with GABAergic system

SA Mukty, R Hasan, MS Bhuia, AK Saha… - Drug development …, 2024 - Wiley Online Library
Insomnia is a sleep disorder in which you have trouble falling and/or staying asleep. This
research aims to evaluate the sedative effects of fraxin (FX) on sleeping mice induced by …