A novel strategy for prediction of human plasma protein binding using machine learning techniques

Yuan, Yafei; Chang, Shuquan; Zhang, Zheng; Li, Zhigang; Li, Size; Xie, Peng; Yau, Wai‐Ping; Lin, Hai‐Shu; Cai, Weimin; Zhang, Yanchun; Xiang, Xiaoqiang

doi:10.1016/j.chemolab.2020.103962

Cited by 37 publications

(15 citation statements)

References 30 publications

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“…According to the results obtained in this study, rose oxide strongly binded to albumin, based on the respective albumin binding values above >90%. This value may indicate a longer half-life for rose oxide, thus favoring a longer effect of the molecule, which may be useful according to its observed effects ( Xiang et al., 2020 ; Yuan et al., 2020 ).…”

Section: Discussionmentioning

confidence: 99%

Antidepressant activity of rose oxide essential oil: possible involvement of serotonergic transmission

Maia

Andrade

Filgueiras

et al. 2021

Heliyon

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Rose oxide (RO) is a monoterpene found in rose oil fragrances. This monoterpene has been reported to possess anti-inflammatory activity, however, little is known regarding its pharmacological activity. The present study was carried out to evaluate its antidepressant action and possible mechanisms of action. Analysis of ADMET pharmacokinetic properties (absorption, distribution, metabolism, excretion and toxicity) of rose oxide was performed by computational prediction analysis. Behavioral tests were performed to assess the interaction between rose oxide and the central nervous system and antidepressant effect that includes: forced swim test (FST), tail suspension test (TST), open field test (OFT) and rota-rod test. The results of pharmacokinetic and toxicological properties indicate that rose oxide could be used orally, since it has good intestinal absorption as well as pharmacological and toxicological properties that can be similar to pharmacological compounds (regular hepatic metabolism and low toxicity). Treatment with 50 mg/kg of rose oxide was able to decrease the immobility time of animals not affected by FST and TST and was not able to alter the motor activity of the OFT and rota-rod test, suggesting modulation and antidepressant activity. Docking data suggest that rose oxide can bind to receptors in the serotonergic pathway. The results described here suggest that rose oxide has antidepressant activity, modulating the serotonergic pathway.

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Section: Discussionmentioning

confidence: 99%

Antidepressant activity of rose oxide essential oil: possible involvement of serotonergic transmission

Maia

Andrade

Filgueiras

et al. 2021

Heliyon

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“…Eugenol has better intestinal absorption (HIA) ~ 96.8% than other compounds. The permeability of Caco-2 and MDCK cells is more effective for eugenol when compared to diclofenac and aspirin [67][68][69] . The substances exhibit many pharmacodynamic similarities.…”

Section: Resultsmentioning

confidence: 99%

“…In silico analyzes showed that eugenol has a greater capacity for binding to plasma proteins, justifying a possible plasma transport mechanism and greater capacity for transposing the blood-brain barrier, when compared to diclofenac and aspirin [67][68][69] . As for solubility in water, eugenol is practically insoluble in water, 5.2 × 10 -3 mol/L, as well as 6.3 × 10 -3 mol/L in a buffered solution (pH 7.4).…”

Section: Resultsmentioning

confidence: 99%

Computational analysis of eugenol inhibitory activity in lipoxygenase and cyclooxygenase pathways

Andrade

Mendes

2020

Sci Rep

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Chronic inflammation is triggered by numerous diseases such as osteoarthritis, Crohn's disease and cancer. The control of the pro-inflammatory process can prevent, mitigate and/or inhibit the evolution of these diseases. Therefore, anti-inflammatory drugs have been studied as possible compounds to act in these diseases. This paper proposes a computational analysis of eugenol in relation to aspirin and diclofenac and analyzing the ADMET profile and interactions with COX-2 and 5-LOX enzymes, important enzymes in the signaling pathway of pro-inflammatory processes. Through the analysis of ADMET in silico, it was found that the pharmacokinetic results of eugenol are similar to NSAIDs, such as diclofenac and aspirin. Bioinformatics analysis using coupling tests showed that eugenol can bind to COX-2 and 5-LOX. These results corroborate with different findings in the literature that demonstrate anti-inflammatory activity with less gastric irritation, bleeding and ulcerogenic side effects of eugenol. The results of bioinformatics reinforce studies that try to propose eugenol as an anti-inflammatory compound that can act in the COX-2/5-LOX pathways, replacing some NSAIDs in different diseases.

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“…Plasma protein binding (PPB) is an important feature of drug ADME behaviors, which can significantly influence drug efficacy and toxicity. Xiang et al 103 built a variety of ML‐based QSAR models capable of predicting PPB, testing with a set of more than 5000 compounds from open access databases such as ChEMBL (http://www.ebi.ac.uk/chembl/) and DrugBank database (http://redpoll.pharmacy.ualberta.ca/drugbank/) The model performed very well in validation of traditional Chinese medicine, and of the new compounds identified.…”

Section: Ai‐based Toxicity Predictionmentioning

confidence: 99%

Toxicity prediction based on artificial intelligence: A multidisciplinary overview

Pérez‐Santín

Rodríguez‐Solana

García

et al. 2021

WIREs Comput Mol Sci

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The use and production of chemical compounds are subjected to strong legislative pressure. Chemical toxicity and adverse effects derived from exposure to chemicals are key regulatory aspects for a multitude of industries, such as chemical, pharmaceutical, or food, due to direct harm to humans, animals, plants, or the environment. Simultaneously, there are growing demands on the authorities to replace traditional in vivo toxicity tests carried out on laboratory animals (e.g., European Union REACH/3R principles, Tox21 and ToxCast by the U.S. government, etc.) with in silica computational models. This is not only for ethical aspects, but also because of its greater economic and time efficiency, as well as more recently because of their superior reliability and robustness than in vivo tests, mainly since the entry into the scene of artificial intelligence (AI)‐based models, promoting and setting the necessary requirements that these new in silico methodologies must meet. This review offers a multidisciplinary overview of the state of the art in the application of AI‐based methodologies for the fulfillment of regulatory‐related toxicological issues. This article is categorized under: Data Science > Chemoinformatics Data Science > Artificial Intelligence/Machine Learning

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A novel strategy for prediction of human plasma protein binding using machine learning techniques

Cited by 37 publications

References 30 publications

Antidepressant activity of rose oxide essential oil: possible involvement of serotonergic transmission

Antidepressant activity of rose oxide essential oil: possible involvement of serotonergic transmission

Computational analysis of eugenol inhibitory activity in lipoxygenase and cyclooxygenase pathways

Toxicity prediction based on artificial intelligence: A multidisciplinary overview

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