Design and Preparation of Antimicrobial Agents

Hrast, Martina

doi:10.3390/antibiotics11121778

“…The reason behind these results was the reduction of benzylpenicillin's acidity through masking the carboxylic acid moiety and this increase the penetration and accumulation of these compounds inside the bacterial cells. which is totally agreed with previous studies [7,18].…”

Section: Discussionsupporting

confidence: 94%

“…The hypothesized distributions of weak organic acids and bases across biological membranes can account for the observed behavior. On the basis of general considerations, it is specifically predicted that weak organic bases will accumulate in acidic membrane-bound compartments, such as cells and lysosomes [18]. However, weak organic acids will not be allowed to enter the same compartments.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Benzylpenicillin esters and evaluate the change in the anti-bacterial effects by Docking and bacteriological study

Abdulrahman alsheikhly,

R. Ganjo,

Sardar Abdulrahman

et al. 2024

DJM

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Background: Benzylpenicillin is an antibiotic that possesses effectiveness mainly against gram-positive and some gram-negative bacteria. The carboxylic acid of beta-lactam is essential for its antibacterial activity. However, many prodrugs have been produced through the esterification of this carboxylic acid group, like Pivampicillin. Objective: To evaluate the antibacterial effects of Benzylpenicillin when the free carboxylic acid mask with different chemical groups of different polarity. Patients and Methods: Four Benzylpenicillin derivatives (compounds p1-p4) were chemically synthesized through the esterification of the carboxylic acid group with different groups of different polarity, and the antibacterial activities were examined by docking and bacteriological studies. Results: All the compounds showed different antibacterial results. The docking results showed that; the compound of the highest polarity (compound p1) has the best Binding energy. Also; The results of in vitro antibacterial activity showed that; compound p1 had the largest zones of inhibition and the highest antibacterial activity among all the other compounds. Conclusion: Masking the free carboxylic acid of benzylpenicillin with polar group will enhance the antibacterial activity. Keywords: Beta lactam antibiotics, Benzylpenicillin, anti-bacterial activities, docking, esterification.

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“…The reason behind these results was the reduction of benzylpenicillin's acidity through masking the carboxylic acid moiety and this increase the penetration and accumulation of these compounds inside the bacterial cells. which is totally agreed with previous studies [7,18].…”

Section: Discussionsupporting

confidence: 94%

Synthesis of Benzylpenicillin esters and evaluate the change in the anti-bacterial effects by Docking and bacteriological study

Abdulrahman alsheikhly ,,

R. Ganjo ,,

Sardar Abdulrahman ,

et al. 2024

djm

0

View full text Add to dashboard Cite

Background: Benzylpenicillin is an antibiotic that possesses effectiveness mainly against gram-positive and some gram-negative bacteria. The carboxylic acid of beta-lactam is essential for its antibacterial activity. However, many prodrugs have been produced through the esterification of this carboxylic acid group, like Pivampicillin. Objective: To evaluate the antibacterial effects of Benzylpenicillin when the free carboxylic acid mask with different chemical groups of different polarity. Patients and Methods: Four Benzylpenicillin derivatives (compounds p1-p4) were chemically synthesized through the esterification of the carboxylic acid group with different groups of different polarity, and the antibacterial activities were examined by docking and bacteriological studies. Results: All the compounds showed different antibacterial results. The docking results showed that; the compound of the highest polarity (compound p1) has the best Binding energy. Also; The results of in vitro antibacterial activity showed that; compound p1 had the largest zones of inhibition and the highest antibacterial activity among all the other compounds. Conclusion: Masking the free carboxylic acid of benzylpenicillin with polar group will enhance the antibacterial activity.

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“…Organometallic compounds hold promise thanks to the flexibility of their chemistry that allows one to change their structure and the nature of their ligands 9,10 . Amongst such species, rhenium-based complexes [11][12][13][14][15][16][17] hold great potential. Their mechanism of action is not fully understood, but current evidence points to the bacterial membranes as the target of compounds [18][19][20] .…”

Section: Introductionmentioning

confidence: 99%

Accelerating antibiotic discovery by leveraging machine learning models: Application to identify novel inorganic complexes

Nedyalkova,

Demirci,

Cortat

et al. 2023

Preprint

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The expanded prevalence of resistant bacteria and the inherent challenges of complicated infections highlight the urgent need to develop credible antibiotic options. Through conventional screening approaches, the discovery of new antibiotics has proven to be challenging. Anti-infective drugs, including antibacterials, antivirals, antifungals, and antiparasitics, have become less effective due to the spread of drug resistance. In this work we help define the design of next-generation antibiotic analogs based on metal complexes. The primary direction is based on the application of artificial intelligence (AI) methods, which demonstrated superior ability in tackling resistance in Gram-positive and Gram-negative bacteria, including multidrug-resistant strains. The bottleneck of the existing AI approaches relies on the structure similarities of the current antibiotics. The question of discovering and developing new unconventional antibiotic classes has challenged preconceptions about the scope and applicability of the existing methods. Herein, we developed a machine learning approach that predicts the minimum inhibitory concentration (MIC) of Re-complexes towards two S. aureus strains (ATCC 43300 - MRSA and ATCC 25923 - MSSA). Multi-layer Perceptron (MLP) was tailored with the structure features of the Re-complexes to develop the prediction model. Although our approach is demonstrated with a specific example, based on the rhenium carbonyl complexes, the predictive model can be readily adjusted to other candidate metal complexes. The model emphasizes applying a developed approach in the de novo design of a metal-based antibiotic with targeted activity against a challenging pathogen.

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Design and Preparation of Antimicrobial Agents

Abstract: Improper use and misuse of antibacterial agents have led to the emergence of (multi)resistant bacterial strains, which are 1 of the top-10 public-health threats, according to the WHO [...]

Cited by 7 publications

References 11 publications

Synthesis of Benzylpenicillin esters and evaluate the change in the anti-bacterial effects by Docking and bacteriological study

Synthesis of Benzylpenicillin esters and evaluate the change in the anti-bacterial effects by Docking and bacteriological study

Synthesis of Benzylpenicillin esters and evaluate the change in the anti-bacterial effects by Docking and bacteriological study

Accelerating antibiotic discovery by leveraging machine learning models: Application to identify novel inorganic complexes

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