Risk Assessment of Cosmetic Preservatives Using QSAR

2020 ◽  
Vol 5 (1) ◽  
pp. 44-62
Author(s):  
Monika Bhardwaj ◽  
Neeraj Masand ◽  
Jagannath Sahoo ◽  
Vaishali M. Patil
Keyword(s):  
Microbial Contamination ◽  
Antimicrobial Agents ◽  
Quantitative Structure Activity Relationship ◽  
Toxicity Assessment ◽  
Cosmetic Products ◽  
Toxicity Prediction ◽  
Safety And Efficacy ◽  
Regulatory Aspects ◽  
Structure Activity ◽  
Consumer Safety

Cosmetic manufacturers need to demonstrate the safety and efficacy of the products against microbial contamination to assure consumer safety and to improve shelf-life. The preservation strategies include chemical, physical, or physiological strategies. The most common is the use of antimicrobial agents. The toxicity assessment of preservatives used in cosmetic products is essential. It can be done by computational methods such as quantitative structure-activity relationship (QSAR) using several software such as ADME-Tox, TOPKAT, Dragon, T.E.S.T., and ECOSAR. The present manuscript elaborates a detailed view on cosmetic preservatives, regulatory aspects and application of computational strategies for toxicity prediction.

scholarly journals A Novel Approach for a Toxicity Prediction Model of Environmental Pollutants by Using a Quantitative Structure-Activity Relationship Method Based on Toxicogenomics

2011 ◽  
Vol 2011 ◽  
pp. 1-9 ◽  
Author(s):  
Junichi Hosoya ◽  
Kumiko Tamura ◽  
Naomi Muraki ◽  
Hiroki Okumura ◽  
Tsuyoshi Ito ◽  
...  
Keyword(s):  
Gene Expression ◽  
Prediction Model ◽  
Environmental Pollutants ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Toxicity Prediction ◽  
Human Lung Cells ◽  
Structure Activity

The development of automobile emission reduction technologies has decreased dramatically the particle concentration in emissions; however, there is a possibility that unexpected harmful chemicals are formed in emissions due to new technologies and fuels. Therefore, we attempted to develop new and efficient toxicity prediction models for the myriad environmental pollutants including those in automobile emissions. We chose 54 compounds related to engine exhaust and, by use of the DNA microarray, examined their effect on gene expression in human lung cells. We focused on IL-8 as a proinflammatory cytokine and developed a prediction model with quantitative structure-activity relationship (QSAR) for the IL-8 gene expression by using an in silico system. Our results demonstrate that this model showed high accuracy in predicting upregulation of the IL-8 gene. These results suggest that the prediction model with QSAR based on the gene expression from toxicogenomics may have great potential in predictive toxicology of environmental pollutants.

scholarly journals SYNTHESIS, MOLECULAR MODELING, AND QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIP STUDIES OF UNDEC-10-ENEHYDRAZIDE DERIVATIVES AS ANTIMICROBIAL AGENTS

2017 ◽  
Vol 10 (16) ◽  
pp. 94
Author(s):  
Manju Kumari ◽  
Rakesh Narang ◽  
Surendra Kumar Nayak ◽  
Sachin Kumar Singh ◽  
Vivek Gupta ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Agents ◽  
Docking Study ◽  
Quantitative Structure Activity Relationship ◽  
Side Chain ◽  
Quantitative Structure ◽  
Molecular Docking Study ◽  
Qsar Studies ◽  
Structure Activity ◽  
Methoxy Groups

Objective: In recent years, an increasing frequency and severity of antimicrobial resistance to different antimicrobial agents, demands new remedies for the treatment of infections. Therefore, in this study, a series of undec-10-enehydrazide derivatives were synthesized and screened for in vitro activity against selected pathogenic microbial strains.Methods: The synthesis of the intermediate and target compounds was performed by standard procedure. Synthesized compounds were screened for antimicrobial activity by tube dilution method. Molecular docking study of synthesized derivatives was also performed to find out their interaction with the target site of β-ketoacyl-acyl carrier protein synthase III, (FabH; pdb id:3IL7) by docking technique. Quantitative structure–activity relationship (QSAR) studies were also performed to correlate antimicrobial activity with structural properties of synthesized molecules.Results: Antimicrobial screening results showed that compound 8 having benzylidine moiety with methoxy groups at meta and para position and compound 16 having 3-chloro-2-(3-flourophenyl)-4-oxoazetidine moiety was found to be most potent. QSAR studies revealed the importance of Randic topology parameter (R) in describing the antimicrobial activity of synthesized derivatives. Molecular docking study indicated hydrophobic interaction of deeply inserted aliphatic side chain of the ligand with FabH. The N-atoms of hydrazide moiety interacts with Ala246 and Asn247 through H-bonding. The m- and p-methoxy groups form H-bond with water and side chain of Arg36, respectively.Conclusion: Compound 8 having benzylidine moiety with methoxy groups at meta and para position and compound 16 having 3-chloro-2-(3- flourophenyl)-4-oxoazetidine moiety was found to most potent antibacterial and antifungal compounds, respectively.

scholarly journals Ethylzingerone, a Novel Compound with Antifungal Activity

2021 ◽  
Author(s):  
Tristan ROSSIGNOL ◽  
Sadri ZNAIDI ◽  
Murielle CHAUVEL ◽  
Rebecca WESTGATE ◽  
Laurence DECOURTY ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Mode Of Action ◽  
Antimicrobial Agents ◽  
Oral Care ◽  
Aromatic Amino Acids ◽  
Cosmetic Products ◽  
Consumer Safety ◽  
Exogenous Addition ◽  
Bacteria And Fungi ◽  
Restricted Use

Preservatives increase the shelf life of cosmetic products by preventing growth of contaminating microbes, including bacteria and fungi. In recent years, the Scientific Committee on Consumer Safety (SCCS) has recommended the ban or restricted use of a number of preservatives due to safety concerns. Here, we characterize the antifungal activity of Ethylzingerone (Hydroxyethoxyphenyl butanone, HEPB), an SCCS-approved new preservative for use in rinse-off, oral care and leave-on cosmetic products. We show that HEPB significantly inhibits growth of Candida albicans, Candida glabrata and Saccharomyces cerevisiae, acting fungicidally against C. albicans. Using transcript profiling experiments, we found that the C. albicans transcriptome responded to HEPB exposure by increasing the expression of genes involved in amino acid biosynthesis, while activating pathways involved in chemical detoxification/oxidative stress response. Comparative analyses revealed that C. albicans phenotypic and transcriptomic responses to HEPB treatment were distinguishable from those of two widely used preservatives, triclosan and methylparaben. Chemogenomic analyses, using a barcoded S. cerevisiae non-essential mutant library, revealed that HEPB antifungal activity strongly interfered with the biosynthesis of aromatic amino acids. The trp1Δ mutants in S. cerevisiae and C. albicans were particularly sensitive to HEPB treatment, a phenotype rescued by exogenous addition of tryptophan to the growth medium, providing a direct link between HEPB mode-of-action and tryptophan availability. Collectively, our study sheds light on the antifungal activity of HEPB, a new molecule with safe properties for use as a preservative in cosmetics industry, and exemplifies the powerful use of functional genomics to illuminate the mode-of-action of antimicrobial agents.

Quantitative Structure Activity Relationship studies of Antimicrobial Compounds:A Review

2021 ◽  
Vol 19 ◽  
Author(s):  
Sahaya Asirvatham ◽  
Jyoti Thakur ◽  
Savita Tauro ◽  
Bharat Dhokchawle
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Agents ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Structural Features ◽  
Activity Relationship ◽  
Antimicrobial Compounds ◽  
Quantitative Structure ◽  
Qsar Studies ◽  
Structure Activity

: With the current scenario of emerging drug-resistant microbial strains, there prevails a continuous threat to health and the development of new antimicrobial agents is a challenging task. Quantitative Structure Activity Relationship (QSAR) has proven to elevate the likelihood of finding a new pharmacophore. Intermolecular binding like hydrophobic bond, electrostatic and steric interactions helps to understand drug interaction with the receptors. Some common conclusions have been drawn after analyzing diverse case studies. Few descriptors were identified to be common in enhancing the antimicrobial activity. The structural features modifying the antimicrobial activity were analyzed using critically published results from significant QSAR studies on antimicrobial compounds. This commentary will assist the synthetic chemist to synthesize novel derivatives which could be potential antimicrobial compounds.

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