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.Name: 2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid The following contents are mentioned in the article:
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. This study involved multiple reactions and reactants, such as 2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid (cas: 83799-24-0Name: 2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid).
2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid (cas: 83799-24-0) belongs to piperidine derivatives. The piperidine structural motif is present in numerous natural alkaloids. These include piperine, which gives black pepper its spicy taste. Fluorinated piperidines are also the subject of continued interest in medicinal chemistry, for example in the synthesis of selective dipeptidyl peptidase II (DPP II) inhibitors. Piperidine derivatives are also used in solid-phase peptide synthesis (SPPS) and many degradation reactions.Name: 2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid
Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem