QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate.
Emmanuel Israel EdacheAdamu UzairuPaul Andrew MamzaGideon Adamu ShallangwaPublished in: Journal, genetic engineering & biotechnology (2022)
The online version contains supplementary material available at 10.1186/s43141-022-00362-z.
Keyphrases
- molecular dynamics
- sars cov
- pseudomonas aeruginosa
- molecular docking
- molecular dynamics simulations
- cystic fibrosis
- respiratory syndrome coronavirus
- social media
- biofilm formation
- health information
- psychometric properties
- acinetobacter baumannii
- virtual reality
- single molecule
- escherichia coli
- structure activity relationship