Purpose: To investigate the mode of action active ingredients Panax ginseng against ovarian cancer protein targets elucidated using a network pharmacology approach and molecular docking study. Methods: An integrated protein-protein interactions (PPI) targeting P. was constructed carried out for constituents target ginseng. Results: Ninety-six compounds were used simulation five different protei...

Molecular docking is a widely used and effective structure-based computational strategy for predicting dynamics between ligands receptors. Until now the software were developed protein-ligand interactions very few tools exclusively of small molecules on nucleic acid structures like DNA RNA. The progress in algorithms need deeper understanding ligand-nucleic more focused, specialized are being t...

programmed cell death-1 (pd-1) and its ligands, pd-l1 and pd-l2, have been regarded as important immune system regulatory molecules. the aberrant expression of the molecules has been related to several autoimmune disorders. this study is aimed to assess the mrna expression level of pd-1, pd-l1, and pd-l2 molecules in the peripheral blood mononuclear mells (pbmcs) from multiple sclerosis (ms) pa...

Abstract Objectives Presently, the pandemic of COVID-19 has worsened situation worldwide and received global attention. The United States America have highest numbers a patient infected by this disease followed Brazil, Russia, India many other countries. Moreover, lots research is going on to find out effective vaccines or medicine, but still, no potent vaccine drug discovered cure COVID-19. As...

The specific interaction of lipids with membrane proteins has gained much attention due to their modulatory effects on protein dynamics and function. Molecular simulations systems allow us predict binding locations, thermodynamics kinetics lipid-protein interactions, complementing relatively sparse experimental data. However, defining interactions lipid sites can be non-trivial. To this end, we...

We pursue a multi-dimensional approach towards deciphering and quantifying weak intermolecular interactions in chemical and biological systems. Experimental study in this research involves the investigation of protein-ligand interactions, synthetic host-guest complexation, and dynamic processes in designed unimolecular model systems, such as molecular torsional balances. It is complemented by c...