Identification of potential inhibitor against Ebola virus VP35: insight into virtual screening, pharmacoinformatics profiling, and molecular dynamic studies was written by Bhowmik, Ratul;Manaithiya, Ajay;Vyas, Bharti;Nath, Ranajit;Rehman, Sara;Roy, Shubham;Roy, Ratna. And the article was included in Structural Chemistry in 2022.Electric Literature of C23H26N2O2 This article mentions the following:
The Ebola virus is a deadly pathogen that causes a highly lethal hemorrhagic fever illness in humans, sometimes known as Ebola virus sickness (EVD). The Ebola virus polymerase cofactor VP35 acts by preventing the establishment of a cellular antiviral state by blocking virus-induced phosphorylation and activation of interferon regulatory factor 3 (IRF3), a transcription factor required for the induction of interferons alpha and beta, thus making it an appealing therapeutic target because there are currently not many available and effective therapeutic agents available against this virus. This study presented a mol. docking-based virtual screening (VS) of 10,829 compounds acquired from multiple databases against the VP35 receptor using Auto Dock Vina software to discover potential inhibitors. According to the results of the screening, the top two drugs, irinotecan and fexofenadine, exhibited a high affinity for the VP35 binding region. Their binding affinities were -8.2 and -8.0 kJ/mol, indicating that they were tightly bound to the target receptor. These results outperformed those obtained with the co-crystallized ligand, which exhibited a binding affinity of -6.8 kJ/mol. As a result of the VS and mol. docking techniques, novel VP35 inhibitors from diverse databases were discovered using the Lipinski rule of five and functional mol. interactions with the target protein, as proven by the findings of this work. The findings suggest that the compounds discovered may offer viable avenues for the development of Ebola virus VP35 inhibitors and that they need further evaluation and investigation. In the experiment, the researchers used many compounds, for example, (S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate (cas: 242478-37-1Electric Literature of C23H26N2O2).
(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate (cas: 242478-37-1) belongs to isoquinoline derivatives. Quinoline and its derivatives are widely used as fungicides, biological agents, antibiotics, alkaloids, dyes, rubber chemicals and flavoring agents. Most traditional methods of generating isoquinoline do so via oxidative aromatization of dihydro- or tetrahydro-isoquinolines, usually offering some environmental or economic advantage.Electric Literature of C23H26N2O2
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem