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

Babkin, V and Andreev, D and Pristanskov, А and Lisina, L and Rakhimov, А and Rakhimova, N and Belousova, V and Zaikov, G (2016) The Relationship between the Antimicrobial Properties of Benzylpenicillin and the Quantum Chemical Parameters of Its Structure (The DFT Method). American Chemical Science Journal, 11 (3). pp. 1-7. ISSN 22490205

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Official URL: https://doi.org/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.

Item Type:	Article
Subjects:	Open Archive Press > Chemical Science
Depositing User:	Unnamed user with email support@openarchivepress.com
Date Deposited:	27 May 2023 04:52
Last Modified:	20 Jul 2024 09:10
URI:	http://library.2pressrelease.co.in/id/eprint/1314

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