Journal of Pharmacopuncture (대한약침학회지)

KOREAN PHARMACOPUNCTURE INSTITUTE (대한약침학회)
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In Silico Studies of Indole Derivatives as Antibacterial Agents

  • Mridul Shah (Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab) ;
  • Adarsh Kumar (Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab) ;
  • Ankit Kumar Singh (Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab) ;
  • Harshwardhan Singh (Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab) ;
  • Balasubramanian Narasimhan (Department of Pharmaceutical Sciences, Maharshi Dayanand University) ;
  • Pradeep Kumar (Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab)
  • Received : 2022.06.05
  • Accepted : 2022.12.12
  • Published : 2023.06.30
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Abstract

Objectives: Molecular docking and QSAR studies of indole derivatives as antibacterial agents. Methods: In this study, we used a multiple linear regressions (MLR) approach to construct a 2D quantitative structure activity relationship of 14 reported indole derivatives. It was performed on the reported antibacterial activity data of 14 compounds based on theoretical chemical descriptors to construct statistical models that link structural properties of indole derivatives to antibacterial activity. We have also performed molecular docking studies of same compounds by using Maestro module of Schrodinger. A set the molecular descriptors like hydrophobic, geometric, electronic and topological characters were calculated to represent the structural features of compounds. The conventional antibiotics sultamicillin and ampicillin were not used in the model development since their structures are different from those of the created compounds. Biological activity data was first translated into pMIC values (i.e. -log MIC) and used as a dependent variable in QSAR investigation. Results: Compounds with high electronic energy and dipole moment were effective antibacterial agents against S. aureus, indole derivatives with lower κ2 values were excellent antibacterial agents against MRSA standard strain, and compounds with lower R value and a high 2χv value were effective antibacterial agents against MRSA isolate. Conclusion: Compounds 12 and 2 showed better binding score against penicillin binding protein 2 and penicillin binding protein 2a respectively.

Keywords

Acknowledgement

Authors are thankful to Central University of Punjab, Bathinda and DST-FIST for providing infrastructural support.

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