The Relationship between the Antimicrobial Properties of Benzylpenicillin and the Quantum Chemical Parameters of Its Structure  (The DFT Method)

V. А. Babkin; D. S. Andreev; А. А. Pristanskov; L. М. Lisina; А. I. Rakhimov; N. А. Rakhimova; V. S. Belousova; G. E. Zaikov

doi:10.9734/ACSJ/2016/22022

Research Article Open access CC BY 4.0

The Relationship between the Antimicrobial Properties of Benzylpenicillin and the Quantum Chemical Parameters of Its Structure (The DFT Method)

V. А. Babkin, D. S. Andreev, А. А. Pristanskov, L. М. Lisina, А. I. Rakhimov, N. А. Rakhimova, V. S. Belousova, G. E. Zaikov

Chemical Science International Journal · pp. 1–7 · Published 30 Nov 2015

10.9734/ACSJ/2016/22022

Abstract

The relationship between the antimicrobial properties of benzylpenicillin and its electronic structure, the analysis of which has been carried out by the quantum chemical DFT-PBE0 / 6-311g **method, has been examined for the first time. The carbonyl groups of benzylpenicillin responsible for the blockade of the synthesis by pentodoglikans, which in turn are responsible for the antibacterial properties of benzylpenicillin, have been revealed. Its acid strength (pKa = 12) has been theoretically estimated.

Antimicrobial properties benzylpenicillin quantum-chemical calculation DFT-PBE0 / 6-311g ** method acid strength electronic and geometric structure

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V. А. Babkin, D. S. Andreev, А. А. Pristanskov, L. М. Lisina, А. I. Rakhimov, N. А. Rakhimova, V. S. Belousova, G. E. Zaikov (2015). The Relationship between the Antimicrobial Properties of Benzylpenicillin and the Quantum Chemical Parameters of Its Structure (The DFT Method). Chemical Science International Journal , 1–7. https://doi.org/10.9734/ACSJ/2016/22022

Affiliations

V. А. Babkin — Volgograd State University of Architecture and Civil Engineering, Sebryakovskiy Branch, Mikhailovka, Volgograd Region, Russia
D. S. Andreev — Volgograd State University of Architecture and Civil Engineering, Sebryakovskiy Branch, Mikhailovka, Volgograd Region, Russia
А. А. Pristanskov — Volgograd State University of Architecture and Civil Engineering, Sebryakovskiy Branch, Mikhailovka, Volgograd Region, Russia
L. М. Lisina — Volgograd State University of Architecture and Civil Engineering, Sebryakovskiy Branch, Mikhailovka, Volgograd Region, Russia
А. I. Rakhimov — Volgograd State Technical University, Volgograd, Russia
N. А. Rakhimova — Volgograd State Technical University, Volgograd, Russia
V. S. Belousova — I.M. Sechenov First Moscow State Medical University, Moscow, Russia
G. E. Zaikov — N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia

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