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The present study uses molecular docking and dynamic simulations to evaluate the inhibitory effect of flavonoid glycosides-based compounds on coronavirus Main protease (Mpro) and RNA polymerase. The Molegro Virtual Docker (MVD) software is utilized to simulate and calculate the binding parameters of compounds with coronavirus. The docking results show that the selected herbal compounds are more effective than those of chemical compounds. It is also revealed that five herbal ligands and two chemical ligands have the best docking scores. Furthermore, a Molecular Dynamics (MD) simulation was conducted for Hesperidin, confirming docking results. Analysis based on different parameters such as Root-mean-square deviation (RMSD), Root mean square fluctuation (RMSF), Radius of gyration (Rg), Solvent accessibility surface area (SASA), and the total number of hydrogen bonds suggests that Hesperidin formed a stable complex with Mpro. Absorption, Distribution, Metabolism, Excretion, And Toxicity (ADMET) analysis was performed to compare Hesperidin and Grazoprevir as potential antiviral medicines, evaluating both herbal and chemical ligand results. According to the study, herbal compounds could be effective on coronavirus and are admissible candidates for developing potential operative anti-viral medicines. Hesperidin was found to be the most acceptable interaction. Grazoprevir is an encouraging candidate for drug development and clinical trials, with the potential to become a highly effective Mproinhibitor. Compared to RNA polymerase, Mproshowed a greater affinity for bonding with Hesperidin. van der Waals and electrostatic energies dominated, creating a stable Hesperidin-Mproand Hesperidin-RNA polymerase complex.

Graphical abstract:

Zoledronic acid (ZA) has been shown to be beneficial against cancer both directly and indirectly. However, because of its fast absorption by bone, its use in extraskeletal malignancies has been limited. Due to its quick blood clearance, ZA is less effective as a cancer treatment. To utilize the numerous therapeutic properties of ZA, novel delivery strategies are necessary. While maintaining its pharmacological properties, nanomedicine is an excellent method of increasing ZA's circulatory half-life and intratumor accumulation. Nanoparticles (NPs) can enhance drug accumulation in neoplastic tissues by utilizing the increased permeability and retention effect (EPR) of fenestrations in tumor arteries. Loading the molecules inside the NP increases the solubility and stability of the drug and inhibits breakdown by serum proteins. Additionally, the release of the drug could be controlled, preventing early leakage.