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Identification of potential inhibitors for Penicillin binding protein (PBP) from Staphylococcus aureus



Langeswaran Kulanthaivel1,*, Jeyakanthan Jeyaraman2, Abir Biswas3, Gowtham Kumar Subbaraj4, S. Santhoshkumar5



1Cancer Genetics & Molecular Biology Laboratory, Department of Bioinformatics, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India; 2Structural Biology & Bio-computing, Department of Bioinformatics, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India; 3Abir Biswas, Molecular Gerontology Lab, Department of Biochemistry, Bharathidasan University, Thiruchirapalli, Tamil Nadu, India; 4Faculty of Allied Health Sciences, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam, Chennai, Tamil Nadu, India; 5Department of Computer Science, Alagappa University, Karaikudi, Tamil Nadu, India



Langeswaran Kulanthaivel E-mail:


Article Type




Received September 7, 2018; Revised October 8, 2018; Accepted October 9, 2018; Published November 02, 2018



Staphylococcus aureus is an infectious agent that causes severe skin and soft tissue infection in hospitalized patients. Therefore, it is of interest to develop potent inhibitors for S. aureus. Penicillin Binding protein (PBP) is a known drug target for inhibition of cell wall biosynthesis in S. aureus. Hence, PBP was screened with compounds from six databases using virtual screening approaches. Results shows that the screened lead compound produced higher docking score (-9.87 kcal/mol) compared to resistant drugs. Antimicrobial activity using screened lead compounds and resistant drugs showed maximum activity in potential screened compounds compared to resistant compounds.



Staphylococcus aureus, penicillin binding protein, virtual screening, molecular docking



Kulanthaivel et al. Bioinformation 14(9): 471-476 (2018)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.