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OJBTM

 Online Journal of Bioinformatics  

Established 1995

ISSN 1443-2250

 

 Volume 24 (2):110-127, 2023


In silico drug binding of endocarditis pathogens.

 

Vani Priyadarshini, Dibyabhaba Pradhan, Manne Munikumar, Sandeep Swargam, Amineni Umamaheswari D. Rajasekhar.

 

Bioinformatics Centre, SVIMS University, Tirupati, India.

 

ABSTRACT

 

Priyadarshini V, Pradhan D, Munikumar M, Swargam S, Umamaheswari A, Rajasekhar D., In silico drug binding of endocarditis pathogens, Onl J Bioinform., 24 (2):110-127, 2023. Genome sequences from pathogens causing infectious endocarditis and human genome sequences were used to identify common drug targets. Implementing comparative genomic, subtractive genomic and metabolic pathway analysis we found 18 targets in 8 microorganisms. UDP-N-acetylenol pyruvyl glucosamine reductase (MurB) of Streptococcus mitis was the only target involved in peptidoglycan biosynthesis unique to bacteria modelled for allosteric site residues validated through CASTp analysis. From genome sequences of 8 pathogens we found 24 common gene proteins of which 22 were essential, 4 homologous and 18 non homologous were identified as targets.


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Keywords: Infective endocarditis, MurB, Peptidoglycan biosynthesis, Molecular modeling, Modeller.