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primary topic: In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity

In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity
type: AcademicArticle
type: Article
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
volume: 66
status: peerReviewed
status: published
author list: authors
type: EPrint
type: ArticleEPrint
is part of: repository
subject: QR Microbiology

SPRINGER LINK
type: Organization

Nucleus India
type: Collection

Daniela Paula de Toledo Thomazella
type: Person
given name: Daniela Paula de Toledo
family name: Thomazella

Savitri Tiwari
type: Person
given name: Savitri
family name: Tiwari

Samir Kumar Beura
type: Person
given name: Samir Kumar
family name: Beura

Rajeev Kumar Tyagi
type: Person
given name: Rajeev Kumar
family name: Tyagi

Pandiyan Muthuramalingam
type: Person
given name: Pandiyan
family name: Muthuramalingam

Sunil Kumar Singh
type: Person
given name: Sunil Kumar
family name: Singh

Pankaj Kumar Rai
type: Person
given name: Pankaj Kumar
family name: Rai

Dinesh Kumar Prajapati
type: Person
given name: Dinesh Kumar
family name: Prajapati

Yogesh Srivastava
type: Person
given name: Yogesh
family name: Srivastava

Seemab Siddiqui
type: Person
given name: Seemab
family name: Siddiqui

Reetesh Kumar
type: Person
given name: Reetesh
family name: Kumar

Geetika Verma
type: Person
given name: Geetika
family name: Verma

Somnath Maji
type: Person
given name: Somnath
family name: Maji

Fabio Rogerio de Moraes
type: Person
given name: Fabio Rogerio de
family name: Moraes

Hyunsuk Shin
type: Person
given name: Hyunsuk
family name: Shin

Abhishek Ramachandra Panigrahi
type: Person
given name: Abhishek Ramachandra
family name: Panigrahi

Pasupuleti Visweswara Rao
type: Person
given name: Pasupuleti Visweswara
family name: Rao

HTML Summary of #3188 In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity
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primary topic: In silico evaluation of natural compounds to confirm their anti-DNA gyrase activity

QR Microbiology
type: Concept