THEORETICAL STUDY OF THE CATALYTIC AND INHIBITION MECHANISM OF THE β-LACTAM ANTIBIOTICS BY METALLO-β-LACTAMASES IN THE DIFFERENT SOLVENTS AND DIFFERENT TEMPERATURES USING QUANTUM MECHANICAL CALCULATIONS

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GHIASI M.; NOOHI B.; ZAHEDI M.

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Journal Paper

Paper Information

Journal: JOURNAL OF SCIENCE (KHARAZMI UNIVERSITY) Year:2015 | Volume:14 | Issue:4 Page(s): 239-258

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Title

THEORETICAL STUDY OF THE CATALYTIC AND INHIBITION MECHANISM OF THE β-LACTAM ANTIBIOTICS BY METALLO-β-LACTAMASES IN THE DIFFERENT SOLVENTS AND DIFFERENT TEMPERATURES USING QUANTUM MECHANICAL CALCULATIONS

Author(s)

GHIASI M. | NOOHI B. | ZAHEDI M. | Issue Writer Certificate

Keywords

β-LACTAM ANTIBIOTICSQ2

METALLO-β-LACTAMASE ENZYMES (MβLS)Q2

CCRA ENZYMEQ2

PENICILLINQ2

THERMODYNAMIC FUNCTIONSQ2

QM CALCULATIONSQ2

Abstract

The most prevalent and important mechanism of bacterial resistance to b-lactam antibiotics, is the production of b-lactamase enzymes which inactivate these drugs by the hydrolytic cleavage of the four-membered b-lactam ring during two steps which is including the nucleophilic attack of the bridging hydroxide ion on the substrate and eventual protonation of the leaving amine group. During this reaction, metal ions play an important role in the catalytic process. Despite the availability of b-lactamase crystallographic structures, their mechanism of action is still unclear and no clinically useful inhibitors of these enzymes have been reported.Density functional theory (DFT) using B3LYP and 6-31G, 6-31G* and 6-311G** basis sets have been employed to calculate the details of electronic structure and electronic energy of catalytic reaction of CCRA ENZYME active center from metallo-b-lactamase enzymes (MbLs), PENICILLIN from β-lactam antibiotics, and the formed complexes including ES, ETS1, EI1, EI2, ETS2 and EP respectively, has been used. Also all the THERMODYNAMIC FUNCTIONS including DHo, DSo and DGo to form two transition states, ETS1 and ETS2, and for the total reaction are evaluated at 25oC, 31oC, 37oC and 40oC and 1 atmosphere pressure. In all calculations solvent effects have been considered by using PCM method for water, ethanol, protein environment, nitro methane and carbon tetrachloride. Finally this reaction proceeds during an exothermic and spontaneous process, and the first step, the nucleophilic attack of the bridging hydroxide ion on the substrate, is the rate-limiting step.

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APA: Copy

GHIASI, M., NOOHI, B., & ZAHEDI, M.. (2015). THEORETICAL STUDY OF THE CATALYTIC AND INHIBITION MECHANISM OF THE β-LACTAM ANTIBIOTICS BY METALLO-β-LACTAMASES IN THE DIFFERENT SOLVENTS AND DIFFERENT TEMPERATURES USING QUANTUM MECHANICAL CALCULATIONS. JOURNAL OF SCIENCE (KHARAZMI UNIVERSITY), 14(4), 239-258. SID. https://sid.ir/paper/43916/en

Vancouver: Copy

GHIASI M., NOOHI B., ZAHEDI M.. THEORETICAL STUDY OF THE CATALYTIC AND INHIBITION MECHANISM OF THE β-LACTAM ANTIBIOTICS BY METALLO-β-LACTAMASES IN THE DIFFERENT SOLVENTS AND DIFFERENT TEMPERATURES USING QUANTUM MECHANICAL CALCULATIONS. JOURNAL OF SCIENCE (KHARAZMI UNIVERSITY)[Internet]. 2015;14(4):239-258. Available from: https://sid.ir/paper/43916/en

IEEE: Copy

M. GHIASI, B. NOOHI, and M. ZAHEDI, “THEORETICAL STUDY OF THE CATALYTIC AND INHIBITION MECHANISM OF THE β-LACTAM ANTIBIOTICS BY METALLO-β-LACTAMASES IN THE DIFFERENT SOLVENTS AND DIFFERENT TEMPERATURES USING QUANTUM MECHANICAL CALCULATIONS,” JOURNAL OF SCIENCE (KHARAZMI UNIVERSITY), vol. 14, no. 4, pp. 239–258, 2015, [Online]. Available: https://sid.ir/paper/43916/en

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