Structure− activity relationships of polymyxin antibiotics
The world is facing an enormous and growing threat from the emergence of bacteria that are
resistant to almost all available antibiotics. 1 Multidrug resistance is a significant public …
resistant to almost all available antibiotics. 1 Multidrug resistance is a significant public …
Recent updates on development of protein-tyrosine phosphatase 1B inhibitors for treatment of diabetes, obesity and related disorders
S Singh, AS Grewal, R Grover, N Sharma, B Chopra… - Bioorganic …, 2022 - Elsevier
The aim of this review was to discuss an overview of type 2 diabetes; biology of PTP1B; role
of PTP1B in metabolic disorders; and recent updates in the development of PTP1B inhibitors …
of PTP1B in metabolic disorders; and recent updates in the development of PTP1B inhibitors …
Chemometrics tools in QSAR/QSPR studies: A historical perspective
S Yousefinejad, B Hemmateenejad - Chemometrics and Intelligent …, 2015 - Elsevier
One of the most extended subfields of chemometrics, at least by considering the number of
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
[HTML][HTML] Computational methods in cooperation with experimental approaches to design protein tyrosine phosphatase 1B inhibitors in type 2 diabetes drug design: A …
MI Campos-Almazán, A Hernández-Campos… - Pharmaceuticals, 2022 - mdpi.com
Protein tyrosine phosphatase 1B (PTP1B) dephosphorylates phosphotyrosine residues and
is an important regulator of several signaling pathways, such as insulin, leptin, and the ErbB …
is an important regulator of several signaling pathways, such as insulin, leptin, and the ErbB …
From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling
MPA Sanders, R McGuire, L Roumen, IJP de Esch… - …, 2012 - pubs.rsc.org
A pharmacophore describes the arrangement of molecular features a ligand must contain to
efficaciously bind a receptor. Pharmacophore models are developed to improve molecular …
efficaciously bind a receptor. Pharmacophore models are developed to improve molecular …
Synthesis and QSAR study of novel cytotoxic spiro [3H-indole-3, 2′(1′ H)-pyrrolo [3, 4-c] pyrrole]-2, 3′, 5′(1H, 2′ aH, 4′ H)-triones
AS Girgis, J Stawinski, NSM Ismail, H Farag - European journal of medicinal …, 2012 - Elsevier
1, 3-Dipolar cycloaddition reaction of 1-aryl-1H-pyrrole-2, 5-diones 1a-e with non-stabilized
azomethine ylides, generated in situ via decarboxylative condensation of isatins 2a–c and …
azomethine ylides, generated in situ via decarboxylative condensation of isatins 2a–c and …
Pharmacophore modeling, quantitative structure–activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3β inhibitory activities …
The pharmacophoric space of glycogen synthase kinase-3β (GSK-3β) was explored using
two diverse sets of inhibitors. Subsequently, genetic algorithm and multiple linear regression …
two diverse sets of inhibitors. Subsequently, genetic algorithm and multiple linear regression …
Docking-based comparative intermolecular contacts analysis as new 3-D QSAR concept for validating docking studies and in silico screening: NMT and GP inhibitors …
The significant role played by docking algorithms in drug discovery combined with their
serious pitfalls prompted us to envisage a novel concept for validating docking solutions …
serious pitfalls prompted us to envisage a novel concept for validating docking solutions …
[HTML][HTML] Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact …
Cdc2-like kinase 4 (CLK4) inhibitors are of potential therapeutic value in many diseases
particularly cancer. In this study, we combined extensive ligand-based pharmacophore …
particularly cancer. In this study, we combined extensive ligand-based pharmacophore …
Combining ligand-based pharmacophore modeling, quantitative structure− activity relationship analysis and in silico screening for the discovery of new potent …
Hormone sensitive lipase (HSL) has been recently implicated in diabetes and obesity,
prompting attempts to discover new HSL inhibitors. Toward this end, we explored the …
prompting attempts to discover new HSL inhibitors. Toward this end, we explored the …