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OJBTM
Online Journal of Bioinformatics©
Established
1995
ISSN 1443-2250
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
ABSTRACT
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.