Cover Image

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

Nowadays, supercritical fluid technology (SFT) has been an interesting scientific subject in disparate industrial-based activities such as drug delivery, chromatography, and purification. In this technology, solubility plays an incontrovertible role. Therefore, achieving more knowledge about the dev...

Full description

Saved in:
Bibliographic Details
Main Authors: Nader Ibrahim Namazi, Sameer Alshehri, Rawan Bafail, Bader Huwaimel, Amal M. Alsubaiyel, Ali H. Alamri, Ahmed D. Alatawi, Hossam Kotb, Mohd Sani Sarjadi, Md. Lutfor Rahman, Mohammed A.S. Abourehab
Format: Article
Language:English
English
Published: Elsevier B.V 2022
Subjects:
QD1-999 Chemistry
Online Access:https://eprints.ums.edu.my/id/eprint/35098/1/Abstract.pdf
https://eprints.ums.edu.my/id/eprint/35098/2/FULL%20TEXT.pdf
https://eprints.ums.edu.my/id/eprint/35098/
https://www.sciencedirect.com/science/article/pii/S1878535222005755
https://doi.org/10.1016/j.arabjc.2022.104259
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.ums.eprints.35098
record_format eprints
spelling my.ums.eprints.350982023-02-13T04:14:12Z https://eprints.ums.edu.my/id/eprint/35098/ Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization Nader Ibrahim Namazi Sameer Alshehri Rawan Bafail Bader Huwaimel Amal M. Alsubaiyel Ali H. Alamri Ahmed D. Alatawi Hossam Kotb Mohd Sani Sarjadi Md. Lutfor Rahman Mohammed A.S. Abourehab QD1-999 Chemistry Nowadays, supercritical fluid technology (SFT) has been an interesting scientific subject in disparate industrial-based activities such as drug delivery, chromatography, and purification. In this technology, solubility plays an incontrovertible role. Therefore, achieving more knowledge about the development of promising numerical/computational methods of solubility prediction to validate the experimental data may be advantageous for increasing the quality of research and therefore, the efficacy of novel drugs. Decitabine with the chemical formula C₈H₁₂N₄O₄ is a chemotherapeutic agent applied for the treatment of disparate bone-marrow-related malignancies such as acute myeloid leukemia (AML) by preventing DNA methyltransferase and activation of silent genes. This study aims to predict the optimum value of decitabine solubility in CO₂SCF by employing different machine learning-based mathematical models. In this investigation, we used AdaBoost (Adaptive Boosting) to boost three base models including Linear Regression (LR), Decision Tree (DT), and GRNN. We used a dataset that has 32 sample points to make solubility models. One of the two input features is P (bar) and the other is T (k). ADA-DT (Adaboost Algorithm Decision Tree), ADA-LR (Adaboost Algorithm-Linear Regresion), and ADA-GRNN (Generative Regression Neural Network) models showed MAE of 6.54 ˣ 10ˉ⁵, 4.66 10 ˉ⁵, and 8.35 10 ˉ⁵, respectively. Also, in terms of R-squared score, these models have 0.986, 0.983, and 0.911 scores, respectively. ADA-LR was selected as the primary model according to numerical and visual analysis. Finally, the optimal values are (P = 400 bar, T = 3.38 K 102, Y = 1.064 10ˉ³ mol fraction) using this model. Elsevier B.V 2022 Article PeerReviewed text en https://eprints.ums.edu.my/id/eprint/35098/1/Abstract.pdf text en https://eprints.ums.edu.my/id/eprint/35098/2/FULL%20TEXT.pdf Nader Ibrahim Namazi and Sameer Alshehri and Rawan Bafail and Bader Huwaimel and Amal M. Alsubaiyel and Ali H. Alamri and Ahmed D. Alatawi and Hossam Kotb and Mohd Sani Sarjadi and Md. Lutfor Rahman and Mohammed A.S. Abourehab (2022) Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization. Arabian Journal of Chemistry, 15. pp. 1-7. ISSN 1878-5352 (P-ISSN) , 1878-5379 (E-ISSN) https://www.sciencedirect.com/science/article/pii/S1878535222005755 https://doi.org/10.1016/j.arabjc.2022.104259
institution Universiti Malaysia Sabah
building UMS Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Sabah
content_source UMS Institutional Repository
url_provider http://eprints.ums.edu.my/
language English
English
topic QD1-999 Chemistry
spellingShingle QD1-999 Chemistry
Nader Ibrahim Namazi
Sameer Alshehri
Rawan Bafail
Bader Huwaimel
Amal M. Alsubaiyel
Ali H. Alamri
Ahmed D. Alatawi
Hossam Kotb
Mohd Sani Sarjadi
Md. Lutfor Rahman
Mohammed A.S. Abourehab
Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization
description Nowadays, supercritical fluid technology (SFT) has been an interesting scientific subject in disparate industrial-based activities such as drug delivery, chromatography, and purification. In this technology, solubility plays an incontrovertible role. Therefore, achieving more knowledge about the development of promising numerical/computational methods of solubility prediction to validate the experimental data may be advantageous for increasing the quality of research and therefore, the efficacy of novel drugs. Decitabine with the chemical formula C₈H₁₂N₄O₄ is a chemotherapeutic agent applied for the treatment of disparate bone-marrow-related malignancies such as acute myeloid leukemia (AML) by preventing DNA methyltransferase and activation of silent genes. This study aims to predict the optimum value of decitabine solubility in CO₂SCF by employing different machine learning-based mathematical models. In this investigation, we used AdaBoost (Adaptive Boosting) to boost three base models including Linear Regression (LR), Decision Tree (DT), and GRNN. We used a dataset that has 32 sample points to make solubility models. One of the two input features is P (bar) and the other is T (k). ADA-DT (Adaboost Algorithm Decision Tree), ADA-LR (Adaboost Algorithm-Linear Regresion), and ADA-GRNN (Generative Regression Neural Network) models showed MAE of 6.54 ˣ 10ˉ⁵, 4.66 10 ˉ⁵, and 8.35 10 ˉ⁵, respectively. Also, in terms of R-squared score, these models have 0.986, 0.983, and 0.911 scores, respectively. ADA-LR was selected as the primary model according to numerical and visual analysis. Finally, the optimal values are (P = 400 bar, T = 3.38 K 102, Y = 1.064 10ˉ³ mol fraction) using this model.
format Article
author Nader Ibrahim Namazi
Sameer Alshehri
Rawan Bafail
Bader Huwaimel
Amal M. Alsubaiyel
Ali H. Alamri
Ahmed D. Alatawi
Hossam Kotb
Mohd Sani Sarjadi
Md. Lutfor Rahman
Mohammed A.S. Abourehab
author_facet Nader Ibrahim Namazi
Sameer Alshehri
Rawan Bafail
Bader Huwaimel
Amal M. Alsubaiyel
Ali H. Alamri
Ahmed D. Alatawi
Hossam Kotb
Mohd Sani Sarjadi
Md. Lutfor Rahman
Mohammed A.S. Abourehab
author_sort Nader Ibrahim Namazi
title Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization
title_short Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization
title_full Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization
title_fullStr Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization
title_full_unstemmed Solubility enhancement of decitabine as anticancer drug via green chemistry solvent: Novel computational prediction and optimization
title_sort solubility enhancement of decitabine as anticancer drug via green chemistry solvent: novel computational prediction and optimization
publisher Elsevier B.V
publishDate 2022
url https://eprints.ums.edu.my/id/eprint/35098/1/Abstract.pdf
https://eprints.ums.edu.my/id/eprint/35098/2/FULL%20TEXT.pdf
https://eprints.ums.edu.my/id/eprint/35098/
https://www.sciencedirect.com/science/article/pii/S1878535222005755
https://doi.org/10.1016/j.arabjc.2022.104259
_version_ 1760231383853170688
score 13.211869

Similar Items