Vinit Raj

FYN, a member of the Src family kinases (SFKs) and a non-receptor tyrosine kinase, plays a critical role in signal transduction within the nervous system and is instrumental in the activation and development of T lymphocytes. While the biological significance of FYN kinase in various cellular processes is well recognized, its potential as a therapeutic target remains largely unexplored. In this study, we investigated the potential of natural products (NPs) as preferential inhibitors of FYN kinase. A library of over 3500 NPs was screened for binding affinity with FYN kinase (PDB: 2DQ7) using XGlide docking simulations. The fourteen NPs with the highest docking scores were selected for further analysis. Their interactions with FYN kinase were evaluated through MM-GBSA calculations, and ADMET profiling was performed using SwissADME and pkCSM tools to assess pharmacokinetic properties. Molecular dynamics (MD) simulations using Desmond further confirmed the stability of FYN-NP complexes in solvent environments. Of the top fourteen NPs, only oroxin A demonstrated favorable drug-like properties and sustained stable binding to FYN kinase, as evidenced by MD simulations. Moreover, in vitro kinase inhibition assays revealed that oroxin A exhibited dose-dependent inhibition of FYN kinase. Additionally, C. elegans viability assays confirmed its low toxicity. Moreover, cross-docking revealed that although oroxin A binds to multiple SFKs due to conserved ATP binding pocket, it displayed stronger binding toward FYN, suggesting binding preference over FYN. This study provides a comprehensive evaluation of NPs as potential FYN kinase inhibitors and identifies oroxin A as a natural compound with preliminary evidence of FYN inhibition, warranting further validation.

Anugya Gupta, Rajesh Haldhar, Vipul Agarwal, Dharmendra Singh Rajput, Kyung-Soo Chun, Sang Beom Han, Vinit Raj and Sangkil Lee. Biomolecules & Therapeutics 2024;32:390-8. https://doi.org/10.4062/biomolther.2023.156

Ebola Virus Disease (EVD) is caused by Ebola virus, which is often accompanied by fatal hemorrhagic fever upon infection in humans. This virus has caused the majority of deaths in human. There are no proper vaccinations and medications available for EVD. It is pivoting the attraction of scientist to develop the potent vaccination or novel lead to inhibit Ebola virus. In the present study, we developed 3D-QSAR and the pharmacophoric model from the previous reported potent compounds for the Ebola virus. Results & Discussion: The pharmacophoric model AAAP.116 was generated with better survival value and selectivity. Moreover, the 3D-QSAR model also showed the best r2 value 0.99 using PLS factor. Thereby, we found the higher F value, which demonstrated the statistical significance of both the models. Furthermore, homological modeling and molecular docking study were performed to analyze the affinity of the potent lead. This showed the best binding energy and bond formation with targeted protein. Finally, all the results of this study concluded that 3D-QSAR and Pharmacophore models may be helpful to search potent lead for EVD treatment in future.

Organic and Medicinal chemistry international Journal is an open access journal that is committed to publish the papers on various topics of chemistry, especially synthetic organic chemistry, and pharmacology and various other biological specialties

Organic and Medicinal chemistry international Journal is an open access journal that is committed to publish the papers on various topics of chemistry, especially synthetic organic chemistry, and pharmacology and various other biological specialties

The main objective of this study was to perform the in-vitro antidiabetic potential of stem of Musa paradisiacal (Linn.). Musa paradisiacal (MP) is commonly known banana. Its fruit is generally used as a dietary source. Various pharmacological activities have been investigated in leaves, fruits, and pulp of this plant. But very few activities and research have been done yet now on the stem of MP. We have used stem of MP to investigate its phytochemical constituents and pharmacological activity. Where, we were found various phytochemical constituents qualitatively and quantitatively like starch, sugar, flavonoids, phenolic compounds, proanthocyanidins, glycosides, fat, and alkaloids. Later, antidiabetic potential was investigated by using alpha amylase and alpha glucosidase inhibition method. The result concluded that that hydro alcoholic extract of MP exhibited inhibitory effect towards alpha amylase and alpha glucosidase enzymes. Due to this, the stem may used for the purpose of the better antidiabetic activity.