In the light of the serious diseases attributed to it, there is an urgent and inescapable need to hunt for antiviral medications for Coxsackievirus B3 (CVB3).

Peroxiredoxin 5 (1HD2) is an antioxidant enzyme that catalyzes the decrease of peroxide, and act as a regulator of Redox signaling. It is a potential target for working on new antioxidants. 3D-QSAR method was applied to a set of isoxazoles by using the comparative analysis of molecular fields (CoMFA and CoMSIA). Five new drug candidates (Pr1-Pr5) have been proposed. The study of the interactions between the drug candidate and antioxidant receptor 1HD2 was done by molecular docking. The results of the ADME (Absorption, Distribution, Metabolism, and Excretion) showed that these drug candidates are orally bioavailable and have high gastrointestinal absorption and good permeability. Molecular dynamics was used at 100 ns to study the stability of the MA-1HD2 and Pr5-1HD2 complexes obtained after molecular docking. Using the retrosynthesis approach, we have proposed a pathway for synthesizing the drug candidates. This study provides useful information on the antioxidant activity of isoxazolebased compounds.

Multidrug-resistant TB (MDR TB) strains have become a severe issue, motivating researchers to find new TB drugs effective against these MDR strains.

No abstract

Investigation of new active therapeutic drugs against the emerging drug-resistant Mycobacterium tuberculosis is a current medical and health challenge. Based on previously reported isoxazole-based molecules that have a potent effect against Mycobacterium tuberculosis, computational methods were used in the current study to investigate the effect of isoxazolebased molecules as a potential active drug-resistant drug Mycobacterium tuberculosis H37Rv. Molecular models of isoxazole-based molecules were established by 3D-QSAR study, and different results were interpreted to propose 6 candidate agents more active than the previously reported compounds in the literature. Also, the candidate structures are more active than the therapeutic drug agent Isoniazid (NIH) against Mycobacterium Tuberculosis. Evaluation of the synthetic accessibility coefficient and the Lipinski properties of newly designed agent candidates indicate that these agents meet the criteria of a drug according to the Lipinski and Veber rules because they can be synthesized. In-silico evaluation of ADMETox properties shows satisfactory results for most newly designed agent candidates. According to molecular docking, the drug candidates have a high score with a stable docked pose in the receptor (PDB code: 5v3y) compared to Isoniazid (NIH). The DFT and molecular dynamics study confirmed the previous results of 3D-QSAR and molecular docking models.