Molecular Docking Analysis of Lipoprotein Receptor Antigen I –Causing Endocarditis Interaction with Antibiotics and Immunoglobulins

Main Article Content

Bader Alshehri


Bacterial endocarditis is a life-threatening infectious disease. In recent years, significant changes have occurred in risk factors, prophylaxis, common causative microorganisms, antibiotic resistance patterns of these organisms, diagnostic criteria, and antibiotic treatment of bacterial endocarditis. The viridans group of streptococci the most common cause of endocarditis, and its lipoprotein receptor antigen proteins (LraI) function as adhesins in several streptococci, as a virulence factor for endocarditis. The increasing trend of antibiotic resistance towards endocarditis, there is an immediate need to identify the mechanisms of molecular interactions of these virulence factors with common antibiotics and immunoglobulins.  Thus, in this study, a group of five Streptococcal enzymes of LraI family (SsaB from Streptococcus sanguinis, ScaA from S. gordonii, PsaA from S. pneumoniae, FimA from S. parasanguinis, and ScbA from S. cristatus) were selected and considered as reactive sites. Three dimensional structure of the target receptor LraI family enzymes were docked with the antibiotic molecules using Hex 8.0.0 molecular docking method. The study found no potential affinity between the enzymes (receptors) and the antibiotics (ligands) during the molecular docking. However, a strong binding affinity towards IgM was observed with all the LraI family of five enzymes; hence, IgM was the most efficient antibody that could be used against bacterial endocarditis.

Bacterial endocarditis, lrai family enzyme, antibiotics, antibodies, molecular docking.

Article Details

How to Cite
Alshehri, B. (2020). Molecular Docking Analysis of Lipoprotein Receptor Antigen I –Causing Endocarditis Interaction with Antibiotics and Immunoglobulins. Journal of Pharmaceutical Research International, 32(7), 26-34.
Original Research Article


Bashore TM, Cabell C, Fowler V Jr. Update on infective endocarditis. Curr Probl Cardiol. 2006;31(4):274-352.

Bor DH, Woolhandler S, Nardin R, Brusch J, Himmelstein DU. Infective endocarditis in the U.S., 1998-2009: A nationwide study. PLoS One. 2013;8(3):e60033.

Kitten T, Munro CL, Michalek SM, Macrina FL. Genetic characterization of a Streptococcus mutans LraI family operon and role in virulence. Infect Immun. 2000; 68(8):4441-51.

Sutcliffe IC, Harrington DJ. Putative lipoproteins of Streptococcus agalactiae identified by bioinformatic genome analysis. Antonie Van Leeuwenhoek. 2004;85:305-315. DOI:

Kristich CJ, Rice LB, Arias CA. Editors In: Gilmore MS, Clewell DB, Ike Y, Shankar N, editors. Enterococcal Infection-Treatment and Antibiotic Resistance. Enterococci: From Commensals to Leading Causes of Drug Resistant Infection [Internet]. Boston: Massachusetts Eye and Ear Infirmary. 2014;2014.

Gajdács M. The Continuing Threat of Methicillin-Resistant Staphylococcus aureus. Antibiotics 2019;8:52.

Gajdács M. The Concept of an Ideal Antibiotic: Implications for Drug Design. Molecules. 2019;24(5):892.

Fair RJ, Tor Y. Antibiotics and bacterial resistance in the 21st century. Perspectives in medicinal chemistry. 2014; 6:25-64.

Holland TL, Baddour LM, Bayer AS, Hoen B, Miro JM, & Fowler VG. Infective endocarditis. Nature reviews. Disease Primers. 2016;2:16059.

Gajdacs M. Intravenous or oral antibiotic therapy: Sophie’s choice?. Gen Int Med ClinInnov. 2019;4.
DOI: 10.15761/GIMCI.1000176

Ágoston Z, Terhes G, Hannauer P, Gajdács M, Urbán E. Fatal case of bacteremia caused by Streptococcus suis in a splenectomized man and a review of the European literature [published online ahead of print, 2020 Mar 30]. Acta Microbiol Immunol Hung. 2020;1‐8.

deRuyck J, Brysbaert G, Blossey R, & Lensink MF. Molecular docking as a popular tool in drug design, an in silico travel. Advances and applications in bioinformatics and chemistry. AABC. 2016; 9:1-11.

Priyadarshini V, Pradhan D, Munikumar M, Sandeep S, Amineni U, Durgaprasad R. In Silico drug targets for infectious endocarditis. Online Journal of Bioinformatics. 2013;14:32-50.

Lu X, Chen Y, You Q. 3D‐QSAR, molecular docking studies, and binding mode prediction of thiolactomycin analogs as mtFabH inhibitors, J Enzyme Inhib Med Chem. 2010;25(2):240‐9.

Zhang HJ, Zhu DD, Li ZL, Sun J, Zhu HL. et al., Synthesis, molecular modeling and biological evaluation of β‐ketoacyl‐acyl carrier protein synthase III (FabH) as novel antibacterial agents, Bioorg Med Chem. 2011;19(15):4513‐19.

Forte Wilma C. Neves, Mario Aline C., Costa Adilson da, Henriques Luciana S., Gonzales Carla L., Franken Roberto A.. Immunologic evaluation in infective endocarditis. Arq. Bras. Cardiol. [Internet]. 2001 Jan [cited 2020 Apr25];76(1):48-52.

Birlutiu V, Birlutiu RM, Costache VS. Viridans streptococcal infective endocarditis associated with fixed orthodontic appliance managed surgically by mitral valve plasty: A case report. Medicine (Baltimore). 2018;97(27): e11260.

Holland TL, Baddour LM, Bayer AS, Hoen B, Miro JM, Fowler VG Jr. Infective endocarditis. Nat Rev Dis Primers. 2016; 2:16059.

Arregle F, Gouriet F, Amphoux B, Edouard S, Chaudet H, Casalta JP, Raoult, D. Western Immunoblotting for the Diagnosis of Enterococcus faecalis and Streptococcus gallolyticus Infective Endocarditis. Frontiers in cellular and infection microbiology. 2019;9:314.