Lian, Xu published the artcileAnti-MRSA drug discovery by ligand-based virtual screening and biological evaluation, Recommanded Product: 2,3-Dichloro-6-methylquinoxaline, the main research area is virtual screening biol evaluation Staphylococous aureus resistant methicillin ligand; Antibacterial agent; Antibiotic resistance; DNA Gyrase inhibitors; MRSA; Virtual screening.
S. aureus resistant to methicillin (MRSA) is one of the most-concerned multidrug resistant bacteria, due to its role in life-threatening infections. There is an urgent need to develop new antibiotics against MRSA. In this study, we firstly compiled a data set of 2,3-diaminoquinoxalines by chem. synthesis and antibacterial screening against S. aureus, and then performed cheminformatics modeling and virtual screening. The compound with the Specs ID of AG-205/33156020 was discovered as a new antibacterial agent, and was further identified as a Gyrase B (GyrB) inhibitor. In light of the common features, we hypothesized that the 6c as the representative of 2,3-diaminoquinoxalines also inhibited GyrB and eventually proved it. Via mol. docking and mol. dynamics simulations, we identified binding modes of AG-205/33156020 and 6c to the ATPase domain of GyrB. Importantly, these GyrB inhibitors inhibited the MRSA strains and showed selectivity to HepG2 and HUVEC. Taken together, this research work provides an effective ligand-based computational workflow for scaffold hopping in anti-MRSA drug discovery, and discovers two new GyrB inhibitors that are worthy of further development.
Bioorganic Chemistry published new progress about Antibacterial agents. 39267-05-5 belongs to class quinoxaline, name is 2,3-Dichloro-6-methylquinoxaline, and the molecular formula is C9H6Cl2N2, Recommanded Product: 2,3-Dichloro-6-methylquinoxaline.
Referemce:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider