No abstract

Plant cells release tiny membranous vesicles called extracellular vesicles (EVs), which are rich in lipids, proteins, nucleic acids, and pharmacologically active compounds. These plant-derived EVs (PDEVs) are safe and easily extractable and have been shown to have therapeutic effects against inflammation, cancer, bacteria, and aging. They have shown promise in preventing or treating colitis, cancer, alcoholic liver disease, and even COVID-19. PDEVs can also be used as natural carriers for small-molecule drugs and nucleic acids through various administration routes such as oral, transdermal, or injection. The unique advantages of PDEVs make them highly competitive in clinical applications and preventive healthcare products in the future. This review covers the latest methods for isolating and characterizing PDEVs, their applications in disease prevention and treatment, and their potential as a new drug carrier, with special attention to their commercial viability and toxicological profile, as the future of nanomedicine therapeutics. This review champions the formation of a new task force specializing in PDEVs to address a global need for rigor and standardization in PDEV research.

Histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediates allergies and other pathophysiological diseases. For alleviation of allergic symptoms, H1R antagonists are therapeutic drugs; of which the most frequently prescribed are second generation drugs, such as; Cetirizine, Loratadine, Hydroxyzine, Desloratadine, Bepotastine, Acrivastine and Rupatadine. To understand their potency, binding affinity and interaction; we have employed molecular docking and quantum chemical study such as; Induced-fit docking and calculation of quantum chemical descriptors. This study also introduces the binding site characterization of H1R, with its known antagonists and Curcumin (our proposed alternative H1R antagonist); useful for future drug target site. The interactive binding site residues of H1R are found to be;

Inhibition of TNF-α has become a feasible target for alleviating inflammation-mediated diseases. Currently, techniques developed, such as anti-TNF antibody therapies, prove not to be nearly as beneficial enough to effectively treat inflammation-mediated syndromes because of the increased risk for severe infections and malignancies. Our study has undertaken the attempt of identifying small molecules to inhibit TNF-α. This study manually selected 37 plant-derived compounds based on IC50 value from various literature, which showed inhibitory activity against TNF-α. By employing an in silico pipeline , we have aimed to explore the binding modes, to discover the most possible mechanism of inhibition, as well as, for a deeper understanding of structural changes, which is necessary for rationalization of the targeted inhibition by our proposed bioactive compounds. Therefore, this study has identified two potential compounds through advanced induced fit docking and simulation study. The stability of protein-ligand complex and structural changes was studied by performing 100 ns molecular dynamics simulation with its binding energy estimated through MM-PBSA analysis.

The dimeric main protease of SARS-CoV-2, has become a crucial target for inhibiting/modulating its catalytic activity. However, understanding of its conformational change, and atomistic flexibility, is very much lucrative for designing/developing small molecules. Fortunately, huge data has been revealed by a research group, performed about ten-microsecond molecular dynamics to paving the way for understanding the structural complexity of protease. Herein, we have done the basic structural analysis, advanced flexibility and conformational analysis like PCA, for revealing out the regions and residues, which are mostly flexible and likely to be responsible for different conformation of protease protein.