In Vivo, In Vitro, and In Silico Characterization of Peptoids as Antimicrobial Agents

Background: Lignocellulosic residues generated by various anthropogenic activities can be a potential raw material for many commercial products such as biofuels, organic acids and nutraceuticals including xylitol. Xylitol is a low-calorie nutritive sweetener for diabetic patients. Microbial production of xylitol can be helpful in overcoming the drawbacks of traditional chemical production process and lowring cost of production. Objective: Designing efficient production process needs the characterization of required enzyme/s. Hence current work was focused on in-vitro and in-silico characterization of xylose reductase from Emericella nidulans. Methods: Xylose reductase from one of the hyper-producer isolates, Emericella nidulans Xlt-11 was used for in-vitro characterization. For in-silico characterization, XR sequence (Accession No: Q5BGA7) was used. Results: Xylose reductase from various microorganisms has been studied but the quest for better enzymes, their stability at higher temperature and pH still continues. Xylose reductase from Emericella nidulans Xlt-11 was found NADH dependent and utilizes xylose as its sole substrate for xylitol production. In comparison to whole cells, enzyme exhibited higher enzyme activity at lower cofactor concentration and could tolerate higher substrate concentration. Thermal deactivation profile showed that whole cell catalysts were more stable than enzyme at higher temperature. In-silico analysis of XR sequence from Emericella nidulans (Accession No: Q5BGA7) suggested that the structure was dominated by random coiling. Enzyme sequences have conserved active site with net negative charge and PI value in acidic pH range. Conclusion: Current investigation supported the enzyme’s specific application i.e. bioconversion of xylose to xylitol due to its higher selectivity. In-silico analysis may provide significant structural and physiological information for modifications and improved stability.

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In vivo and in silico characterization of apocynin in reducing organ oxidative stress: A pharmacokinetic and pharmacodynamic study

Pharmacology Research & Perspectives ◽

10.1002/prp2.635 ◽

2020 ◽

Vol 8 (4) ◽

Author(s):

Fangfei Liu ◽

Lampson M. Fan ◽

Nicholas Michael ◽

Jian‐Mei Li

Keyword(s):

Oxidative Stress ◽

In Silico ◽

Pharmacodynamic Study ◽

In Silico Characterization

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In-silico structural, functional and immunogenic characterization of Taenia solium TS14 protein

Indian Journal of Animal Research ◽

10.18805/ijar.b-3313 ◽

2017 ◽

Author(s):

Chitra Joshi ◽

Siddharth Gautam

Keyword(s):

Amino Acid ◽

In Silico ◽

Mutational Analysis ◽

Solvent Accessibility ◽

Taenia Solium ◽

Secretory Protein ◽

Single Amino Acid

TS14, a Cysticercosis cellulosae derived protein, has been exploited for immunodiagnosis of cysticercosis in humans and pigs. However, the information on structure, function, stability and immunogenicity of TS14 derived from different isolates is primarily lacking. The present study deals with in-silico characterization of six TS14 isolates. High thermostability and an isoelectric point of 9.41 were recorded. Based on N-terminal amino acid residues, high resistance to intracellular proteases with extended in-vivo and in-vitro half-lives was predicted. TS14 is foreseen as a secretory protein with a signal peptide and an extracellular localization. Structural analysis of TS14 exhibited the dominance of helices in the secondary structure (92% coverage) with majority of residues showing high and medium solvent accessibility. High lysine content and presence of multiple nucleotide binding sites in TS14 suggests interaction with RNA/DNA and a role in their metabolism. Immunogenic profiling predicted presence of four distinct B-cell epitopes. Mutational analysis based on the single amino acid substitutions among six TS14 isolates demonstrated minor variations in structural stability; however, all the substitutions were well tolerated. Moreover, all the isolates revealed almost identical immunogenic profile with an equivocal potential to elicit the antibody-mediated immune response.

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In vitro and in silico characterization of metagenomic soil-derived cellulases capable of hydrolyzing oil palm empty fruit bunch

Biotechnology Reports ◽

10.1016/j.btre.2017.06.003 ◽

2017 ◽

Vol 15 ◽

pp. 55-62 ◽

Cited By ~ 4

Author(s):

Laura Marcela Palma Medina ◽

Diana Catalina Ardila ◽

María Mercedes Zambrano ◽

Silvia Restrepo ◽

Andrés Fernando González Barrios

Keyword(s):

Oil Palm ◽

In Silico ◽

Empty Fruit Bunch ◽

In Silico Characterization

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In vitro and in silico characterization of a novel dextranase from Pochonia chlamydosporia

3 Biotech ◽

10.1007/s13205-018-1192-4 ◽

2018 ◽

Vol 8 (3) ◽

Cited By ~ 3

Author(s):

Bruna Leite Sufiate ◽

Filippe Elias de Freitas Soares ◽

Samara Silveira Moreira ◽

Angélica de Souza Gouveia ◽

Evandro Ferreira Cardoso ◽

...

Keyword(s):

In Silico ◽

Pochonia Chlamydosporia ◽

In Silico Characterization

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In Vitro and In Silico Characterization of Antimalarial Myristicyl Propanoate

IOP Conference Series Earth and Environmental Science ◽

10.1088/1755-1315/499/1/012010 ◽

2020 ◽

Vol 499 ◽

pp. 012010

Author(s):

Kamilia Mustikasari ◽

Joshua Eka Harap ◽

Noor Cahaya

Keyword(s):

In Silico ◽

In Silico Characterization

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In Silico and In Vitro Investigation of the Antifungal Activity of Isoeugenol against Penicillium citrinum

Current Topics in Medicinal Chemistry ◽

10.2174/1568026619666181130141818 ◽

2019 ◽

Vol 18 (25) ◽

pp. 2186-2196 ◽

Cited By ~ 1

Author(s):

Sávio Benvindo Ferreira ◽

Tassiana Barbosa Dantas ◽

Daniele de Figuerêdo Silva ◽

Paula Benvindo Ferreira ◽

Thamara Rodrigues de Melo ◽

...

Keyword(s):

Antifungal Activity ◽

In Silico ◽

Antimicrobial Agents ◽

In Silico Analysis ◽

Penicillium Citrinum ◽

Toxicity Tests ◽

In Vitro Investigation ◽

Pass Online

Introduction: This increase in the prevalence of drug-resistant pathogens occurs at a time when the discovery and development of new antimicrobial agents occur slowly. In this context, the objective of this study was to investigate the antifungal activity of isoeugenol, a phenylpropanoid, by in vitro and in silico assays against Penicillium citrinum strains. Material and Method: For in silico analysis, the software PASS online, Molinspiration and Osíris were used. For the determination of Minimum Inhibitory Concentration (MIC) and Minimal Fungicide Concentration (MFC) of isoeugenol and voriconazole were carried out using the broth microdilution technique. PASS online has shown that isoeugenol has the opportunity to present antiseptic, antifungal, antibacterial, antimycobacterial activities. Molinspiration showed that the phytoconstituent has good potential for oral bioavailability. Conclusion: In the analysis with the Osiris program, it was demonstrated that isoeugenol has low irritant and tumorigenic risk. The MIC of isoeugenol varied between 256 and 32 µg/mL, MIC50 of 64 µg/mL and MIC90 was 128 µg/mL. The MFC50, MFC90 and MFC of the isoeugenol for P. citrinum species were 64, 256 and 518 μg/mL, respectively. After analysis, it was verified that the isoeugenol have bactericidal effect against the strains of P. citrinum. After these results, it is important to discover the mechanism of action involved in the antifungal action of the compound, as well as in vitro and in vivo toxicity tests.

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