A5009003736- Computational Drug Discovery Methods
- Global Economic and Social Development
- Synthesis and biological activity
- Analytical Chemistry and Chromatography
- Cancer therapeutics and mechanisms
- Chemical Synthesis and Analysis
- Chemistry and Chemical Engineering
- vaccines and immunoinformatics approaches
- Genetics, Aging, and Longevity in Model Organisms
- Genomics, phytochemicals, and oxidative stress
- FOXO transcription factor regulation
Universidad Nacional Autónoma de México
2020-2023
Abstract Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims examine the fundamental concepts of library design describe how enumerate virtual using open source tools. To exemplify enumeration chemical libraries, we emphasize use pre-validated or reported reactions accessible reagents. tutorial shows a step-by-step procedure for anyone interested designing building with without...
Introduction: The identification of chemical compounds that interfere with SARS-CoV-2 replication continues to be a priority in several academic and pharmaceutical laboratories. Computational tools approaches have the power integrate, process analyze multiple data short time. However, these initiatives may yield unrealistic results if applied models are not inferred from reliable resulting predictions confirmed by experimental evidence. Methods: We undertook drug discovery campaign against...
We report synthesis, characterization, biological evaluation, and molecular-docking studies of 18 thieno[2,3-b]pyridines with a phenylacetamide moiety at position 2, which is disubstituted F, Cl, Br, or I 4, electron-withdrawing electron-donating groups (-CN, -NO2, -CF3, -CH3) to study how the electronic properties substituents affected FOXM1-inhibitory activity. Among compounds 1-18, only those bearing -CN (regardless halogen) decreased FOXM1 expression in triple-negative breast cancer cell...