Design and Development of Potential Flavonoid Moiety for Pbp2a Inhibition for Mrsa Therapy-A Computational Technique

Sangeetha M¹, Saranya T S¹, Sathianarayanan S¹, Hima Vyshnavi A M² and P K Krishnan Namboori²*

¹Department of Pharmaceutical Chemistry and Analysis, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, Amrita Institute of Medical Sciences, AIMS Health Science Campus, AIMS Ponekara P O,  Kochi-682041.

²Computational Chemistry Group (CCG), Amrita Molecular Modeling and Synthesis Research lab,Amrita School of Engineering, Coimbatore, Amrita Vishwa Vidyapeetham, India.

Corresponding Author E-mail : n_krishnan@cb.amrita.edu

Abstract: The antibiotic resistance is overwhelming at an alarming rate. These ‘resistant bacteria’ affect millions of people in their health care practices worldwide. The misuse of antibiotics and the overuse of antibiotics in humans, as well as animals may lead to accelerating the process.  The ‘Methicillin-Resistant Staphylococcus Aureus (MRSA) is the most common antibiotic-resistant bacterium in humans identified at present and is obtained through the mecA gene transcription. In spite of all modern strategies available to minimize the MRSA resistance, a new effective antimicrobial treatment is necessary to control infections. In this study, we designed and developed a new potential flavonoid moiety for MRSA therapy. Various computational methods are used for identifying the best compound for the treatment for this therapy including docking studies, ADEMTox analysis and the characterization of the respective mechanisms. The target protein molecules have been designed through homology modelling and potential flavonoid molecules have been suggested from PubChem database. Hesperetin ((S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one), has been identified as a potential flavonoid moiety suitable for MRSA.

Keywords: Antibiotic Resistance; Flavonoids; Hesperetin; Homology Modelling; MRSA

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