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Online Journal of Bioinformatics©
Volume 21 (3):262-270, 2020.
β-lactam 3D docking on penicillin binding and serine-threonine kinase (PASTA) proteins of Staphylococcus aureus.
Tanzeer Kaura PhD, Sonal Jamwalb MSc, Neeraj Khullarb PhD, SS Baric PhD.
aDepartments of Biophysics, bBiotechnology and cChemistry, Panjab University, Chandigarh
Kaura T, Jamwalb S, Khullarb N, Baric SS., β-lactam 3D docking on penicillin binding and serine-threonine kinase proteins of Staphylococcus aureus, Onl J Bioinform., 21 (3): 23: 262-270, 2020. We synthetized 8 In Silico β-lactams to generate interactions with Penicillin binding (PBP) and PASTA proteins by CHEMDRAW docked after energy minimization. All β-lactams (BL) exhibited strong interaction with penicillin binding protein 2b (2WAF), BL2 being strongest. PrkC a serine/threonine kinase protein in PASTA domain (3PY9) showed strong binding interaction with BL1, BL2, BL6 and BL7. BL2, BL6, BL7 displayed similar free energy binding (-6.501, -6.802 and -6.901 kcal/mol) greater than with penicillin. However, only BL6 interacted with PASTA serine/threonine kinase protein (3M9G) also greater than penicillin. We tested 2 β-lactams with organic selenium in BL1 and BL2 that may have enhanced hydrophobic binding to PBD and Pasta proteins. We then tested the antibiotics on growth of Staphylococcus aureus in media culture. In vitro we found that β-lactams BL1, BL2, BL6 and BL7 inhibited S. aureus similar to penicillin.
KEY WORDS- β-lactams, Penicillin binding proteins, Serine/Threonine kinase PASTA domain, Staphylococcus aureus, Docking.