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December 20, 2025Orbital - The Electronic Journal of ChemistryOpen Access

DFT and Molecular Docking Studies on Antimicrobial Active Synthetic Derivatives of Benzimidazo-quinazoline

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Authors

GRGopala Krishna Murthy H RRHRevanasidappa HDAKAllen Ko

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Overview

Molecular docking demonstrates strong antimicrobial potential in benzimidazo-quinazoline derivatives against Staphylococcus aureus, suggesting new antibiotic development.

Key Points

  • The study investigates the antimicrobial properties of synthetic benzimidazo-quinazoline derivatives.
  • Conducted DFT calculations and molecular docking studies.
  • Evaluated compounds against Dihydroorotase from E. Coli and Thymidylate kinase from Staphylococcus aureus.
  • Analyzed interactions and affinities of compounds L2 and L3.
  • Compounds L2 and L3 showed strong affinities for their respective targets.
  • Molecular docking indicated potential interactions with bacterial proteins.
  • DFT calculations revealed L2 and L3 had low gap energy, indicating high reactivity.

Cite This Study

R et al. (2025) studied this question.

synapsesocial.com/papers/6945e9325151ab1219e4d73ahttps://doi.org/10.17807/orbital.v17i5.23217
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