scholarly journals Atividades terapêuticas do isopulegol relacionadas à Odontologia: estudo in silico

2020 ◽  
Vol 9 (7) ◽  
pp. e807974874
Author(s):  
Julliany Taverny Sousa ◽  
Ana Karina Almeida Rolim ◽  
Letícia Ataíde Delgado ◽  
Pedro Henrique de Araújo ◽  
Randerson Mattheus Moura da Silva ◽  
...  
Keyword(s):  
In Silico ◽  
Pass Online

Objetivo: Descrever as atividades terapêuticas do monoterpeno (-)- isopulegol aplicadas à odontologia por meio de estudo in silico. Métodos: Para a realização do estudo no modelo in silico, foi utilizado o software de Previsão do espectro de atividade para substâncias (PASS) online que fornece a probabilidade de ser ativo (Pa) e a probabilidade de ser inativo (Pb) do composto em estudo. As atividades apresentadas pelo software foram apuradas para esta pesquisa segundo o critério de: probabilidade de ser ativo maior que 0,5, com desempenho significativo na odontologia. Resultados: Foram encontradas oito atividades terapêuticas com índices satisfatórios voltados para a odontologia, onde algumas dessas atividades já apresentam estudos comprovando sua eficácia. Conclusões: Conclui-se que o composto isopulegol apresenta potencial terapêutico principalmente como protetor mucomembranoso, anti-inflamatório, antiparasitário e antifúngico, sendo necessário outras pesquisas como estudos in vitro e in vivo para melhor esclarecimento do composto e de seus respectivos mecanismos de ação.

scholarly journals Avaliação in silico da atividade anti-helmíntica do monoterpeno Ascaridol

2020 ◽  
Vol 9 (7) ◽  
pp. e757974944
Author(s):  
Ana Beatriz Bomfim Gomes Ribeiro ◽  
Viton Dyrk Guimarães Fernandes ◽  
Josilanny Araújo de Souza Alencar ◽  
Jessika Paiva Medeiros ◽  
Lara Danúbia Galvão de Souza ◽  
...  
Keyword(s):  
In Silico ◽  
Pass Online

As enteroparasitoses constituem um grave problema de saúde pública no Brasil e no mundo, sendo causadas por parasitas como os helmintos que provocam danos nutricionais e podem levar o hospedeiro ao óbito. Os fármacos utilizados no tratamento de helmintoses podem agir de diversas maneiras, contudo, as opções desses medicamentos no mercado ainda encontram-se limitadas. Sabe-se que o Ascaridol tem demonstrado grande potencial farmacológico em terapias anti-bacterianas, anti-fúngicas, anti-viral e anti-neoplásica. Assim, este trabalho tem como objetivo avaliar a atividade anti-helmítica do Ascaridol através de um estudo in silico. Como metodologia utilizou-se o software gratuito Pass Online® para análise da probabilidade de atividade da molécula. O Ascaridol demonstrou um bom resultado para probabilidade de ativação (Pa) em relação aos valores da probabilidade de inativação (Pi) nas atividades anti-helmíntica nematoide e anti-helmíntica fasciola. Conclui-se que esse monoterpeno apresentou um elevado potencial como anti-helmítico, entretanto, ainda são necessários estudos in vitro e in vivo em maior diversidade de espécies helmínticas e em testes toxicológicos com intuito de elucidar sua segurança e índice terapêutico.

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

2019 ◽  
Vol 18 (25) ◽  
pp. 2186-2196 ◽  
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.

scholarly journals Avaliação in silico da atividade anti-inflamatória do monoterpeno Ascaridol

2020 ◽  
Vol 9 (7) ◽  
pp. e590974517
Author(s):  
Ana Beatriz Bomfim Gomes Ribeiro ◽  
Viton Dyrk Guimarães Fernandes ◽  
Lara Danúbia Galvão de Souza ◽  
Josilanny Araújo de Souza Alencar ◽  
Jessika Paiva Medeiros ◽  
...  
Keyword(s):  
In Silico ◽  
Pass Online

O objetivo do presente estudo foi avaliar através de um estudo in silico a atividade anti-inflamatória do Ascaridol. Utilizou-se o site gratuito Chemspider para o estudo químico da molécula, e o software gratuito Pass Online® para a análise da probabilidade da atividade da molécula. O ascaridol revelou um bom resultado para a probabilidade de ativação (Pa), em relação aos valores da probabilidade de inativação (Pi) para as atividades anti-inflamatória oftálmica e anti-inflamatória intestinal. Logo, pode-se concluir que o monoterpeno Ascaridol possui alto potencial teórico de atividade anti-inflamatória, entretanto, são necessários mais estudos in vitro e in vivo para melhor utilização dessa molécula no tratamento de processo inflamatório.

Recent In Vitro and In Silico Advances in the Understanding of Intranasal Drug Delivery

2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay
Keyword(s):  
Drug Delivery ◽  
In Silico ◽  
Local Drug Delivery ◽  
In Vivo Studies ◽  
Intranasal Drug Delivery ◽  
Nasal Sprays ◽  
In Silico Studies ◽  
Drug Delivery Devices

Background: Many drugs are delivered intranasally for local or systemic effect, typically in the form of droplets or aerosols. Because of the high cost of in vivo studies, drug developers and researchers often turn to in vitro or in silico testing when first evaluating the behavior and properties of intranasal drug delivery devices and formulations. Recent advances in manufacturing and computer technologies have allowed for increasingly realistic and sophisticated in vitro and in silico reconstructions of the human nasal airways. Objective: To perform a summary of advances in understanding of intranasal drug delivery based on recent in vitro and in silico studies. Conclusion: The turbinates are a common target for local drug delivery applications, and while nasal sprays are able to reach this region, there is currently no broad consensus across the in vitro and in silico literature concerning optimal parameters for device design, formulation properties and patient technique which would maximize turbinate deposition. Nebulizers are able to more easily target the turbinates, but come with the disadvantage of significant lung deposition. Targeting of the olfactory region of the nasal cavity has been explored for potential treatment of central nervous system conditions. Conventional intranasal devices, such as nasal sprays and nebulizers, deliver very little dose to the olfactory region. Recent progress in our understanding of intranasal delivery will be useful in the development of the next generation of intranasal drug delivery devices.

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation

2018 ◽  
Vol 21 (3) ◽  
pp. 215-221
Author(s):  
Haroon Khan ◽  
Muhammad Zafar ◽  
Helena Den-Haan ◽  
Horacio Perez-Sanchez ◽  
Mohammad Amjad Kamal
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
In Vivo Studies ◽  
In Vitro Assays ◽  
Chronic Obstructive ◽  
Lipoxygenase Inhibitors ◽  
Lipoxygenase Inhibition ◽  
In Silico Studies

Aim and Objective: Lipoxygenase (LOX) enzymes play an important role in the pathophysiology of several inflammatory and allergic diseases including bronchial asthma, allergic rhinitis, atopic dermatitis, allergic conjunctivitis, rheumatoid arthritis and chronic obstructive pulmonary disease. Inhibitors of the LOX are believed to be an ideal approach in the treatment of diseases caused by its over-expression. In this regard, several synthetic and natural agents are under investigation worldwide. Alkaloids are the most thoroughly investigated class of natural compounds with outstanding past in clinically useful drugs. In this article, we have discussed various alkaloids of plant origin that have already shown lipoxygenase inhibition in-vitro with possible correlation in in silico studies. Materials and Methods: Molecular docking studies were performed using MOE (Molecular Operating Environment) software. Among the ten reported LOX alkaloids inhibitors, derived from plant, compounds 4, 2, 3 and 1 showed excellent docking scores and receptor sensitivity. Result and Conclusion: These compounds already exhibited in vitro lipoxygenase inhibition and the MOE results strongly correlated with the experimental results. On the basis of these in vitro assays and computer aided results, we suggest that these compounds need further detail in vivo studies and clinical trial for the discovery of new more effective and safe lipoxygenase inhibitors. In conclusion, these results might be useful in the design of new and potential lipoxygenase (LOX) inhibitors.

In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling

2019 ◽  
Vol 18 (26) ◽  
pp. 2209-2229 ◽  
Author(s):  
Hai Pham-The ◽  
Miguel Á. Cabrera-Pérez ◽  
Nguyen-Hai Nam ◽  
Juan A. Castillo-Garit ◽  
Bakhtiyor Rasulev ◽  
...  
Keyword(s):  
Intestinal Absorption ◽  
In Silico ◽  
Review Paper ◽  
Cell Monolayer ◽  
Cell Permeability ◽  
Drug Substances ◽  
Wide Range ◽  
Modeling Techniques

One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substances with high intestinal absorption in human (HIA). For more than a decade, several in silico Caco-2 models have been made, applying a wide range of modeling techniques; nevertheless, their capacity for intestinal absorption extrapolation is still doubtful. There are three main problems related to the modest capacity of obtained models, including the existence of inter- and/or intra-laboratory variability of recollected data, the influence of the metabolism mechanism, and the inconsistent in vitro-in vivo correlation (IVIVC) of Caco-2 cell permeability. This review paper intends to sum up the recent advances and limitations of current modeling approaches, and revealed some possible solutions to improve the applicability of in silico Caco-2 permeability models for absorption property profiling, taking into account the above-mentioned issues.

In Silico Study of Potential Cross-Kingdom Plant MicroRNA Based Regulation in Chronic Myeloid Leukemia

2020 ◽  
Vol 17 (2) ◽  
pp. 125-132
Author(s):  
Marjanu Hikmah Elias ◽  
Noraziah Nordin ◽  
Nazefah Abdul Hamid
Keyword(s):  
Targeted Therapy ◽  
In Silico ◽  
Structure Prediction ◽  
Tertiary Structure ◽  
Target Prediction ◽  
In Silico Analysis ◽  
Microrna Target ◽  
Good Target

Background: Chronic Myeloid Leukaemia (CML) is associated with the BCRABL1 gene, which plays a central role in the pathogenesis of CML. Thus, it is crucial to suppress the expression of BCR-ABL1 in the treatment of CML. MicroRNA is known to be a gene expression regulator and is thus a good candidate for molecularly targeted therapy for CML. Objective: This study aims to identify the microRNAs from edible plants targeting the 3’ Untranslated Region (3’UTR) of BCR-ABL1. Methods: In this in silico analysis, the sequence of 3’UTR of BCR-ABL1 was obtained from Ensembl Genome Browser. PsRNATarget Analysis Server and MicroRNA Target Prediction (miRTar) Server were used to identify miRNAs that have binding conformity with 3’UTR of BCR-ABL1. The MiRBase database was used to validate the species of plants expressing the miRNAs. The RNAfold web server and RNA COMPOSER were used for secondary and tertiary structure prediction, respectively. Results: In silico analyses revealed that cpa-miR8154, csi-miR3952, gma-miR4414-5p, mdm-miR482c, osa-miR1858a and osa-miR1858b show binding conformity with strong molecular interaction towards 3’UTR region of BCR-ABL1. However, only cpa-miR- 8154, osa-miR-1858a and osa-miR-1858b showed good target site accessibility. Conclusion: It is predicted that these microRNAs post-transcriptionally inhibit the BCRABL1 gene and thus could be a potential molecular targeted therapy for CML. However, further studies involving in vitro, in vivo and functional analyses need to be carried out to determine the ability of these miRNAs to form the basis for targeted therapy for CML.

scholarly journals In Silico Predicted Antifungal Peptides: In Vitro and In Vivo Anti-Candida Activity

2021 ◽  
Vol 7 (6) ◽  
pp. 439
Author(s):  
Tecla Ciociola ◽  
Walter Magliani ◽  
Tiziano De Simone ◽  
Thelma A. Pertinhez ◽  
Stefania Conti ◽  
...  
Keyword(s):  
In Silico ◽  
Mammalian Cells ◽  
Galleria Mellonella ◽  
Ex Vivo ◽  
Consensus Sequence ◽  
In Silico Analysis ◽  
Significant Activity ◽  
Synthetic Antibody

It has been previously demonstrated that synthetic antibody-derived peptides could exert a significant activity in vitro, ex vivo, and/or in vivo against microorganisms and viruses, as well as immunomodulatory effects through the activation of immune cells. Based on the sequence of previously described antibody-derived peptides with recognized antifungal activity, an in silico analysis was conducted to identify novel antifungal candidates. The present study analyzed the candidacidal and structural properties of in silico designed peptides (ISDPs) derived by amino acid substitutions of the parent peptide KKVTMTCSAS. ISDPs proved to be more active in vitro than the parent peptide and all proved to be therapeutic in Galleria mellonella candidal infection, without showing toxic effects on mammalian cells. ISDPs were studied by circular dichroism spectroscopy, demonstrating different structural organization. These results allowed to validate a consensus sequence for the parent peptide KKVTMTCSAS that may be useful in the development of novel antimicrobial molecules.

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