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.
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Additional Information: | The copyright of this article belongs to Springer Link |
| Uncontrolled Keywords: | ADMET; Antibiotic resistance; DNA Gyrase; Staphylococcus aureus; Zinc database |
| Subjects: | Q Science > QR Microbiology |
| Depositing User: | Dr. K.P.S.Sengar |
| Date Deposited: | 16 Jul 2024 06:55 |
| Last Modified: | 16 Jul 2024 06:55 |
| URI: | http://crdd.osdd.net/open/id/eprint/3188 |
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