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2000
Volume 22, Issue 5
  • ISSN: 1570-1638
  • E-ISSN: 1875-6220

Abstract

Introduction

Antimicrobial resistance (AMR), according to the World Health Organization, is one of the most serious risks to global public health and development. It is a serious health hazard, with over 10 million deaths expected by 2050. New treatment materials and ways to remove AMR pathogens are in great demand to combat illnesses caused by such bacteria. Hence, the current work focused on virtual screening of the therapeutic potential of new oxindole derivatives against the targeted enzymes for antibacterial activity.

Materials and Methods

A series of 120 novel 3-substituted-2-oxindole derivatives were designed based on the literature and SAR study, which were screened for their binding affinity against targeted enzymes, such as (1PFV) and (1JIL) using AutoDock Vina software. Compounds with significant binding energy were identified and filtered for appropriate ADME properties using the SwissADME program. Furthermore, the top fifteen hit compounds were evaluated for toxicity risk and drug score with the pkCSM online tool and OSIRIS Property Explorer, respectively.

Results and Discussion

The docking analysis of the top two hits revealed that compounds 4 and 6 had a binding affinity of -10.1 kcal/mol and -10.0 kcal/mol against the targeted enzymes, respectively, compared to the standard (Tetracycline -9.3 kcal/mol and Mupirocin -7.5 kcal/mol).

Conclusion

Hence, the best-hit compound 4 underwent MD simulation, validating its stability and successfully satisfying all parameters, necessitating further synthesis and screening for antimicrobial activity. These novel oxindole scaffolds could thus serve as promising leads for effective antibacterial drugs.

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2025-02-18
2025-11-01

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Virtual Screening and Identification of Novel Oxindole Derivatives as Potential Antimicrobial Agents
Current Drug Discovery Technologies 22, e15701638362089 (2025); https://doi.org/10.2174/0115701638362089250210075934
/content/journals/cddt/10.2174/0115701638362089250210075934
/content/journals/cddt/10.2174/0115701638362089250210075934
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  • Article Type:     Research Article
Keyword(s): ADMET properties; antimicrobial target enzymes; Drug resistance; molecular docking; molecular dynamics simulation; virtual screening

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