Synthesis, molecular docking calculation, fluorescence and bioimaging of mitochondria-targeted ratiometric fluorescent probes for sensing hypochlorite in vivo

A novel mitochondria-targeted ratio fluorescent probe Mi-OCl-RP was constructed. High binding energy may explain the mitochondria selectivity of the probe. The probe has excellent spectral properties and as a robust tool for monitoring OCl−in vivo.

Structure-Based Screening of Potential Triterpenoids for Anti-Viral Activity Against SARS-CoV-2 and Related Coronaviruses

<p>Triterpenoids possess valuable medicinal properties ranging from anti-microbial to anti-cancer. Some of them were known for their activity against HIV, Ebola and Influenza viruses. In this study, 108 triterpenoids were screened for its potential usage as anti-viral drug against SARS-CoV-2, MERS and SARS coronaviruses, using molecular docking calculation against their main proteases (M^pro) and ADME based drug-likeliness parameters.<br></p>

Structure-Based Screening of Potential Triterpenoids for Anti-Viral Activity Against SARS-CoV-2 and Related Coronaviruses

<p>Triterpenoids possess valuable medicinal properties ranging from anti-microbial to anti-cancer. Some of them were known for their activity against HIV, Ebola and Influenza viruses. In this study, 108 triterpenoids were screened for its potential usage as anti-viral drug against SARS-CoV-2, MERS and SARS coronaviruses, using molecular docking calculation against their main proteases (M^pro) and ADME based drug-likeliness parameters.<br></p>

Molecular Docking Studies of SARS-Cov-2 Mainprotease Potential Inhibitors

BACKGROUND : SARS-Cov-2 causes an coronavirus disease 2019 (COVID-19), and the vaccines or drugs of this disease have not been found to inhibit this replication of the virus. Researchers are engaged in all fields of study to discover new potential inhibitors. This study aimed to compute the binding energy (BE) and interactions between the new potential inhibitors and the SARS-Cov-2 Mainprotease (Mpro).METHODS: In this study, we docked between twenty-seven patented drugs and the Mpro receptor (PDB ID: 6W63). The molecular docking calculation was performed using AutoDock Tools 1.5.6. software. Moreover, the information about the biological activity of ligands was calculated using the PASS online server. The result of the calculation was then analyzed and visualized using Biovia Discovery Studio Visualizer. Further calculation, such as the ligand-protein interaction using STITCH database and Lipinski’s rule five were employed in this research.RESULTS: The molecular docking calculation results showed that nelfinavir was strongly bound to Mpro with BE of -9,51 kcal/mol, followed by lopinavir, vitamin D, ritonavir, and dexamethasone. From these ligands, we considered dexamethasone because this ligand works as an anti-inflammatory agent. CONCLUSIONS: Following the calculation, nelfinavir, lopinavir, and dexamethasone are proposed as a potential inhibitor of the Mpro receptor, but there is a need for further investigation.

Synthesis and Biological Screening of Silicon-Containing Ibuprofen Derivatives: A Study of Their NF-κβ Inhibitory Activity, Cytotoxicity, and Their Ability to Bind IKKβ

The synthesis and characterisation of new silicon-containing amides and esters derived from ibuprofen is reported. These compounds were tested against nuclear transcription factor κβ (NF-κβ). Higher inhibition values than those of ibuprofen were achieved by the new amides 10a–10d; ester derivatives did not show inhibitory activity. The cytotoxicity of these new derivatives was screened; none of them displayed significant toxicity at the screened doses. A molecular docking calculation on IKKβ (an enzyme related to NF-κβ activation) was carried out and the results showed that the amides interact better than ibuprofen with key residues, which are important to the inhibition of IKKβ.

Synthetic spirocyclic endoperoxides: new antimalarial scaffolds

Design, synthesis and molecular docking calculation studies led to the identification of novel spirocyclic peroxides with in vitro and in vivo antimalarial activity.