Development of Novel Antimicrobial Tetracycline Analog B (Iodocycline) by Chemo-Informatics.

Kassab, Mohammed

doi:10.21608/asmj.2022.285476

Cited by 3 publications

(4 citation statements)

References 4 publications

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“…The chemo-informatics approach was used to create tetracycline analogue B (iodocycline), which was more active as a bacteriostatic antibacterial agent than tetracycline and thus had less bacterial resistance. In comparison to the chloramphenicol prototype antibiotic, tetracycline analogue B has MICs of less than 10 micrograms/mL for bacterial growth, indicating its potent antibacterial action [ 15 ].…”

Section: Drug Discovery and Designmentioning

confidence: 99%

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Advances in the Applications of Bioinformatics and Chemoinformatics

Raslan

Shehata

et al. 2023

Pharmaceuticals

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Chemoinformatics involves integrating the principles of physical chemistry with computer-based and information science methodologies, commonly referred to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas. On the other hand, the incorporation of machine learning has been considered of high importance in the field of drug design, enabling the extraction of chemical data from enormous compound databases to develop drugs endowed with significant biological features. The present review discusses the field of cheminformatics and proposes the use of virtual chemical libraries in virtual screening methods to increase the probability of discovering novel hit chemicals. The virtual libraries address the need to increase the quality of the compounds as well as discover promising ones. On the other hand, various applications of bioinformatics in disease classification, diagnosis, and identification of multidrug-resistant organisms were discussed. The use of ensemble models and brute-force feature selection methodology has resulted in high accuracy rates for heart disease and COVID-19 diagnosis, along with the role of special formulations for targeting meningitis and Alzheimer’s disease. Additionally, the correlation between genomic variations and disease states such as obesity and chronic progressive external ophthalmoplegia, the investigation of the antibacterial activity of pyrazole and benzimidazole-based compounds against resistant microorganisms, and its applications in chemoinformatics for the prediction of drug properties and toxicity—all the previously mentioned—were presented in the current review.

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Section: Drug Discovery and Designmentioning

confidence: 99%

“…Informatics Used Application Outcome [15] Chemoinformatics Antibiotic discovery Tetracycline analogue B (iodocycline). More active than tetracycline and less bacterial-resistant.…”

Section: Referencementioning

confidence: 99%

Advances in the Applications of Bioinformatics and Chemoinformatics

Raslan

Shehata

et al. 2023

Pharmaceuticals

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“…The in vitro antibacterial activity of a new tetracycline analogue generated semi-synthetically from Streptomyces species was investigated to determine the minimum inhibitory concentrations (MICs) of growth of several harmful bacteria in Egypt. [14] Tetracycline was purified using aqueous two-phase systems made up of cholinium-based salts and polyethylene glycol, and then modified using chemoinformatics. The chemo-informatics approach was used to create tetracycline analogue B (iodocycline).…”

Section: Chemoinformatics and New Tetracycline Analoguementioning

confidence: 99%

“…In comparison to the chloramphenicol prototype antibiotic, tetracycline analogue B has MICs of less than 10 micrograms/ml for bacterial growth, indicating its potent antibacterial action. [14]…”

Section: Chemoinformatics and New Tetracycline Analoguementioning

confidence: 99%

Chemoinformatics Advances from Egypt: A Review Article

Raslan¹,

Raslan²,

Shehata³

et al. 2023

Preprint

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Chemoinformatics is the combination of physical chemistry theory with computer and information science techniques "in silico techniques" to a variety of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas. On the other hand, machine learning has become a vital tool for drug designers to mine chemical information from enormous compound databases in order to build medications with important biological features. In Egypt, chemoinformatics were used recently in different applications. For example; the development of new antimicrobial agents like tetracycline analog B (Iodocycline). Another area of application in bioinformatics included heart disease classification based on hybrid ensemble stacking technique. In the era of COVID-19, hybrid approach for COVID-19 detection from chest radiography was applied. Furthermore, bio/chemoinformatics methods were used to compare antimicrobial medications in order to choose an effective nose-to-brain formulation targeting meningitis infection by using differences in the drugs' primary structural, topological, and electronic characteristics. An example for this included cefotaxime and ceftriaxone that were examined at three levels: at formulation level, by comparing the loading in gelatin and tripalmitin matrices as basis for the production of nanoparticulate systems, at biopharmaceutical level, through interaction with mucin and the P-gp efflux pumps, and at therapeutic level, through studying the interaction with S. pneumoniae bacterial receptors.

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Use of chemoinformatics and bioinformatics databases in the processes of computer-aided drug design (review)

Кленіна,

Чабан

2023

Farm Zh

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The introduction of molecular modeling methods into the computer-aided drug discovery (CADD) process allows to minimize the time and costs for construction and development of new biologically active substances in comparison with traditional experimental approaches. In silico drug development process includes the identification of potential biological targets for drug candidates and the combinatorial libraries creation of low molecular weight compounds followed by their virtual screening to selected macromolecules. This approach becomes possible due to the availability of information about the three-dimensional chemical structures of ligands and biomolecules. In this context, freely available chemoinformatics and bioinformatics databases are the highly effective resources for use at various stages of the rational drug design process. The aim of this review was to consider the main approaches towards the application of molecular modeling methods in the process of rational drug discovery, as well as to analyse and summarize information concerning modern chemoinformatics and bioinformatics databases, which are freely available and widely used at all stages of the search and development of potential drug candidates. In the process of the review preparation we used a complex of general scientific methods of searching and systematizing literary references, analysis and comparison of information from various sources, generalization with the indication of development trends, selection of new and promising research directions. This review also describes the main modern freely available chemoinformatics and bioinformatics databases. These information resources are widely used for ligand-based and receptor-based virtual screening, which are the main approaches in the process of computer-aided drag design. Successes in the development of organic synthesis, high-throughput screening, experimental biology, chemistry, and medicine, as well as the development and implementation of new approaches and tools in chemoinformatics and bioinformatics, Big Data and information technologies achievements have created the basis for the development and increasing updating of highly efficient and curated databases. Freely available chemoinformatics and bioinformatics database resources are widely used in the processes of in silico discovery and improvement of potential drug candidate.

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Development of Novel Antimicrobial Tetracycline Analog B (Iodocycline) by Chemo-Informatics.

Cited by 3 publications

References 4 publications

Advances in the Applications of Bioinformatics and Chemoinformatics

Advances in the Applications of Bioinformatics and Chemoinformatics

Chemoinformatics Advances from Egypt: A Review Article

Use of chemoinformatics and bioinformatics databases in the processes of computer-aided drug design (review)

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