Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization

Namazi, Nader Ibrahim; Alshehri, Sameer; Bafail, Rawan; Huwaimel, Bader; Alsubaiyel, Amal M.; Alamri, Ali H.; Alatawi, Ahmed D.; Kotb, Hossam; Sarjadi, Mohd Sani; Rahman, Md. Lutfor; Abourehab, Mohammed A.S.

doi:10.1016/j.arabjc.2022.104259

Cited by 6 publications

(3 citation statements)

References 27 publications

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“…The decision tree's output can be the terminal node 19 , 28 , 29 . Some of the well-known decision tree induction algorithms such as CART 19 , CHAID 25 , C4.5, and C5.0 27 , 30 .…”

Section: Methodsmentioning

confidence: 99%

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Optimization of tamoxifen solubility in carbon dioxide supercritical fluid and investigating other molecular targets using advanced artificial intelligence models

Alshahrani

Alshetaili

Alfadhel

et al. 2023

Sci Rep

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Particle size, shape and morphology can be considered as the most significant functional parameters, their effects on increasing the performance of oral solid dosage formulation are indisputable. Supercritical Carbon dioxide fluid (SCCO2) technology is an effective approach to control the above-mentioned parameters in oral solid dosage formulation. In this study, drug solubility measuring is investigated based on artificial intelligence model using carbon dioxide as a common supercritical solvent, at different pressure and temperature, 120–400 bar, 308–338 K. The results indicate that pressure has a strong effect on drug solubility. In this investigation, Decision Tree (DT), Adaptive Boosted Decision Trees (ADA-DT), and Nu-SVR regression models are used for the first time as a novel model on the available data, which have two inputs, including pressure, X1 = P(bar) and temperature, X2 = T(K). Also, output is Y = solubility. With an R-squared score, DT, ADA-DT, and Nu-SVR showed results of 0.836, 0.921, and 0.813. Also, in terms of MAE, they showed error rates of 4.30E−06, 1.95E−06, and 3.45E−06. Another metric is RMSE, in which DT, ADA-DT, and Nu-SVR showed error rates of 4.96E−06, 2.34E−06, and 5.26E−06, respectively. Due to the analysis outputs, ADA-DT selected as the best and novel model and the find optimal outputs can be shown via vector: (x1 = 309, x2 = 317.39, Y1 = 7.03e−05).

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“…The decision tree's output can be the terminal node 19 , 28 , 29 . Some of the well-known decision tree induction algorithms such as CART 19 , CHAID 25 , C4.5, and C5.0 27 , 30 .…”

Section: Methodsmentioning

confidence: 99%

“…A decision tree may handle either regression or classification tasks. A typical decision tree is made up of decision nodes (make a query on an input features), edges (result of a query and pass to the child node), and terminal or leaf nodes (generate the output) [25][26][27] , as shown in Fig. 1.…”

Section: Methodsmentioning

confidence: 99%

Optimization of tamoxifen solubility in carbon dioxide supercritical fluid and investigating other molecular targets using advanced artificial intelligence models

Alshahrani

Alshetaili

Alfadhel

et al. 2023

Sci Rep

Self Cite

View full text Add to dashboard Cite

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“…For example, carbon-carbon bonds can be formed in a reaction of the aromatic nitro group of nitroimidazoles with carbon nucleophiles, yielding imidazole-based pyrimidine hybrids [18]. In addition, supercritical fluid technology and the use of solvents have proven more attractive in research on the efficacy of new drugs [19,20]. In the detergent industry, studies have provided compelling evidence of the suitability and sustainability of bio-base surfactants, especially those with carbohydrate head groups such as alkyl polyglucosides and sucrose esters, as alternatives to conventional petrochemical surfactants [21].…”

Section: Introductionmentioning

confidence: 99%

Trends in Green Chemistry Research between 2012 and 2022: Current Trends and Research Agenda

Medina Valderrama,

Morales Huamán,

Valencia-Arias

et al. 2023

Sustainability

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Traditional chemistry is undergoing a transition process towards a sustained paradigm shift under the principles of green chemistry. Green chemistry is emerging as a pillar of modern chemistry focused on sustainability. In this context, the aim of this study was to analyse green chemistry research and its contributions using quantity, quality, and structural indicators. For this purpose, data were retrieved from Scopus and Web of Science through a structured search equation for the study period, i.e., 2012 to 2022. These data were compiled and processed in Microsoft Excel version 2307, totalling 2450 records. VOSviewer software, version 1.6.18, was used to map the keyword network and for overlay and density visualisations. The results showed that green chemistry is constantly increasing in different fields of knowledge, with new studies in green solvents, eutectic solvents, and education for sustainable development. The number of publications peaked in 2019, slightly decreasing in subsequent years due to the novel coronavirus disease 2019 (COVID-19) pandemic. As visualised through VOSviewer, the keyword “sustainability” is connected to all clusters, and green synthesis, catalysis, sustainability, curriculum, and higher degrees are leading trends in green chemistry research. The study could benefit researchers and professionals interested in green chemistry and sustainability.

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Measurement of metoprolol solubility in supercritical carbon dioxide; experimental and modeling study

Alshahrani

Alsubaiyel

Abduljabbar

et al. 2023

Case Studies in Thermal Engineering

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Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization

Cited by 6 publications

References 27 publications

Optimization of tamoxifen solubility in carbon dioxide supercritical fluid and investigating other molecular targets using advanced artificial intelligence models

Optimization of tamoxifen solubility in carbon dioxide supercritical fluid and investigating other molecular targets using advanced artificial intelligence models

Trends in Green Chemistry Research between 2012 and 2022: Current Trends and Research Agenda

Measurement of metoprolol solubility in supercritical carbon dioxide; experimental and modeling study

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