Virtual Screening of Potential Inhibitors against the Penicillin-Binding Protein 1a (PBP1a) of Streptococcus pneumoniae

Authors

  • Adnan Shehzad Department of Biotechnology, COMSATS Abbottabad, KP, Pakistan.
  • Farkhanda Centre for Animal Sciences & Fisheries, University of Swat, KP, Pakistan.
  • Shah Zainab Department of Zoology, Hazara University, Mansehra, KP, Pakistan.
  • Samina Yasmin Department of Zoology, Hazara University, Mansehra, KP, Pakistan.
  • Inam Ullah Department of Zoology, Hazara University, Mansehra, KP, Pakistan.
  • Kashif Khan Department of Zoology, Hazara University, Mansehra, KP, Pakistan.
  • Saif Ullah Department of Zoology, Hazara University, Mansehra, KP, Pakistan.
  • Bibi Ayesha Department of Microbiology, Hazara University, Mansehra, KP, Pakistan.
  • Hamid Ur Rahman Department of Zoology, Hazara University, Mansehra, KP, Pakistan.

DOI:

https://doi.org/10.70749/ijbr.v3i3.831

Keywords:

Pneumonia, PBP1a, Streptococcus Pneumoniae, Docking

Abstract

Background: Pneumonia is an inflammatory condition of the lungs caused by the bacterium Streptococcus pneumoniae. It is a significant cause of mortality and morbidity, particularly among young children, adults and immunocompromised persons. Resistance against drugs is continuously evolving in nearly all pathogens. The constant need for alternative therapeutic options demands the necessity of an ongoing search for novel drugs. Objective: The current study was thus designed to target the penicillin binding protein of Streptococcus pneumoniae (PBP1a), a protein involved in critical cellular and metabolic processes. Method: PBP1a sequence of Streptococcus pneumoniae was obtained from UniProt database and protein BLAST was performed. 3D structure of PBP1a was downloaded from RCSB and visualized using Discovery Studio Visualizer. 150 drugs were docked using PatchDock web server and protein interactions were explored using GS Viewer, LigPlot+ and Discovery Studio Visualizer. Result: Out of the 150 drugs chosen, Lamivudine, Dolutegravir and Loperamide showed the most interactions with Streptococcus pneumoniae PBP1a. These interactions included covalent bonds, hydrogen bonds and hydrophobic interactions. Conclusion: The drugs Lamivudine, Dolutegravir and Loperamide interacted uniquely with the target protein. These interactions may trigger metabolic changes and could inhibit the growth and kill the parasite. Further experimental study is needed to fully understand the potential of these drugs.

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Published

2025-03-16

Issue

Vol. 3 No. 3 (2025): Indus Journal of Bioscience Research

Section

Original Article

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Copyright (c) 2025 Indus Journal of Bioscience Research

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This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Shehzad, A., Farkhanda, Zainab, S., Yasmin, S., Inam Ullah, Khan, K., Saif Ullah, Ayesha, B., & Hamid Ur Rahman. (2025). Virtual Screening of Potential Inhibitors against the Penicillin-Binding Protein 1a (PBP1a) of Streptococcus pneumoniae. Indus Journal of Bioscience Research, 3(3), 181-185. https://doi.org/10.70749/ijbr.v3i3.831