creators_name: Kumar, Reetesh creators_name: Srivastava, Yogesh creators_name: Maji, Somnath creators_name: Siddiqui, Seemab creators_name: Tyagi, Rajeev Kumar creators_name: Muthuramalingam, Pandiyan creators_name: Singh, Sunil Kumar creators_name: Tiwari, Savitri creators_name: Verma, Geetika creators_name: Thomazella, Daniela Paula de Toledo creators_name: Shin, Hyunsuk creators_name: Prajapati, Dinesh Kumar creators_name: Rai, Pankaj Kumar creators_name: Beura , Samir Kumar creators_name: Panigrahi, Abhishek Ramachandra creators_name: Moraes , Fabio Rogerio de creators_name: Rao , Pasupuleti Visweswara type: article datestamp: 2024-07-16 06:55:56 lastmod: 2024-07-16 06:55:56 metadata_visibility: show title: In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity ispublished: pub subjects: QR keywords: ADMET; Antibiotic resistance; DNA Gyrase; Staphylococcus aureus; Zinc database note: The copyright of this article belongs to Springer Link 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. date: 2023-06-03 date_type: published publication: Nucleus India volume: 66 publisher: SPRINGER LINK pagerange: 167-182 id_number: https://doi.org/10.1007/s13237-023-00426-6 refereed: TRUE official_url: https://link.springer.com/article/10.1007/s13237-023-00426-6 citation: Kumar, Reetesh and Srivastava, Yogesh and Maji, Somnath and Siddiqui, Seemab and Tyagi, Rajeev Kumar and Muthuramalingam, Pandiyan and Singh, Sunil Kumar and Tiwari, Savitri and Verma, Geetika and Thomazella, Daniela Paula de Toledo and Shin, Hyunsuk and Prajapati, Dinesh Kumar and Rai, Pankaj Kumar and Beura , Samir Kumar and Panigrahi, Abhishek Ramachandra and Moraes , Fabio Rogerio de and Rao , Pasupuleti Visweswara (2023) In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity. Nucleus India, 66. pp. 167-182.