@article{open3188,
          volume = {66},
           month = {June},
          author = {Reetesh  Kumar and Yogesh Srivastava and Somnath Maji and Seemab Siddiqui and Rajeev Kumar Tyagi and Pandiyan  Muthuramalingam and Sunil Kumar Singh and Savitri Tiwari and Geetika Verma and Daniela Paula de Toledo Thomazella and Hyunsuk  Shin and Dinesh Kumar Prajapati and Pankaj Kumar  Rai and Samir Kumar  Beura  and Abhishek Ramachandra  Panigrahi and Fabio Rogerio de  Moraes  and Pasupuleti Visweswara  Rao },
            note = {The copyright of this article belongs to Springer Link },
           title = {In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity
},
       publisher = {SPRINGER LINK},
         journal = {Nucleus India},
           pages = {167--182},
            year = {2023},
        keywords = {ADMET; Antibiotic resistance; DNA Gyrase; Staphylococcus aureus; Zinc database},
             url = {http://crdd.osdd.net/open/3188/},
        abstract = {The slow clearance of bacteria owing to drug resistance to the currently available antibiotics has been a global public health issue. The development of antibiotic resistance in Staphylococcus aureus has become prevalent in community-acquired infections, posing a significant challenge. DNA gyrase, an enzyme essential in all bacteria but absent in higher eukaryotes, emerges as an attractive target for novel antibacterial agents. This type II topoisomerase introduces negative supercoils in double-stranded DNA, at the expense of ATP, during DNA replication. In this study, we conducted a comprehensive screening of natural compound libraries from the ZINC database using different computational approaches targeting DNA gyrase activity. We identified five promising compounds following a detailed screening of drug-like compounds using pharmacokinetic-based studies, including the determination of the compound absorption, distribution, metabolism, excretion, and toxicity. Furthermore, based on protein?ligand docking studies, we showed the position, orientation, and binding affinity of the selected compounds within the active site of DNA gyrase. Overall, our study provides a primary reference to explore the molecular mechanisms associated with the antibacterial activity of the selected compounds, representing an important step toward the discovery of novel DNA gyrase inhibitors. Further investigation involving structural optimization as well as comprehensive in vivo and in vitro evaluations are necessary to fully explore the potential of these chemicals as effective antibacterial agents.

}
}