| Autor: |
Lanjanian H; Cellular and Molecular Endocrine Research Center, Research Institute for Endocrine Sciences, Shahid Beheshti University of Medical Sciences, Tehran, Iran., Hosseini S; Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran University of Medical Science, Tehran, Iran., Narimani Z; Department of Computer Science and Information Technology, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran., Meknatkhah S; Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran., Riazi GH; Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023; Vol. 41 (21), pp. 11700-11713. Date of Electronic Publication: 2023 Jan 09. |
| DOI: |
10.1080/07391102.2022.2163425 |
| Abstrakt: |
The inhibition of protein-protein interactions (PPIs) by small molecules is an exciting drug discovery strategy. Here, we aimed to develop a pipeline to identify candidate small molecules to inhibit PPIs. Therefore, KPI, a Knowledge-based Protein-Protein Interaction Inhibition pipeline, was introduced to improve the discovery of PPI inhibitors. Then, phytochemicals from a collection of known Middle Eastern antiviral herbs were screened to identify potential inhibitors of key PPIs involved in COVID-19. Here, the following investigations were sequenced: 1) Finding the binding partner and the interface of the proteins in PPIs, 2) Performing the blind ligand-protein inhibition (LPI) simulations, 3) Performing the local LPI simulations, 4) Simulating the interactions of the proteins and their binding partner in the presence and absence of the ligands, and 5) Performing the molecular dynamics simulations. The pharmacophore groups involved in the LPI were also characterized. Aloin, Genistein, Neoglucobrassicin, and Rutin are our new pipeline candidates for inhibiting PPIs involved in COVID-19. We also propose KPI for drug repositioning studies.Communicated by Ramaswamy H. Sarma. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
|
