Solubility Optimization of Loxoprofen as a Nonsteroidal Anti-Inflammatory Drug: Statistical Modeling and Optimization.

Journal: Molecules (Basel, Switzerland)
PMID:

Abstract

Industrial-based application of supercritical CO (SCCO) has emerged as a promising technology in numerous scientific fields due to offering brilliant advantages, such as simplicity of application, eco-friendliness, and high performance. Loxoprofen sodium (chemical formula CHO) is known as an efficient nonsteroidal anti-inflammatory drug (NSAID), which has been long propounded as an effective alleviator for various painful disorders like musculoskeletal conditions. Although experimental research plays an important role in obtaining drug solubility in SCCO, the emergence of operational disadvantages such as high cost and long-time process duration has motivated the researchers to develop mathematical models based on artificial intelligence (AI) to predict this important parameter. Three distinct models have been used on the data in this work, all of which were based on decision trees: K-nearest neighbors (KNN), NU support vector machine (NU-SVR), and Gaussian process regression (GPR). The data set has two input characteristics, P (pressure) and T (temperature), and a single output, Y = solubility. After implementing and fine-tuning to the hyperparameters of these ensemble models, their performance has been evaluated using a variety of measures. The R-squared scores of all three models are greater than 0.9, however, the RMSE error rates are 1.879 × 10, 7.814 × 10, and 1.664 × 10 for the KNN, NU-SVR, and GPR models, respectively. MAE metrics of 1.116 × 10, 6.197 × 10, and 8.777 × 10errors were also discovered for the KNN, NU-SVR, and GPR models, respectively. A study was also carried out to determine the best quantity of solubility, which can be referred to as the (x = 40.0, x = 338.0, Y = 1.27 × 10) vector.

Authors

  • Mohammed Alqarni
    Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
  • Nader Ibrahim Namazi
    Pharmaceutics and Pharmaceutical Technology Department, College of Pharmacy, Taibah University, Al Madinah Al Munawarah, 30001, Saudi Arabia.
  • Sameer Alshehri
    Department of Pharmaceutics and Industrial Pharmacy, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
  • Ibrahim A Naguib
    Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University P. O. Box 11099 Taif 21944 Saudi Arabia.
  • Amal M Alsubaiyel
    Department of Pharmaceutics, College of Pharmacy, Qassim University, Buraidah, 52571, Saudi Arabia.
  • Kumar Venkatesan
    Department of Pharmaceutical Chemistry, College of Pharmacy, King Khalid University, Abha, 62529, Kingdom of Saudi Arabia.
  • Eman Mohamed Elmokadem
    Department of Pharmacy Practice and Clinical Pharmacy, Faculty Pharmacy, Future University in Egypt, New Cario 11835, Egypt.
  • Mahboubeh Pishnamazi
    Department of Chemical Sciences, Bernal Institute, University of Limerick, Limerick, Ireland.
  • Mohammed A S Abourehab
    Department of Pharmaceutics, Faculty of Pharmacy, Umm Al-Qura University, Makkah, 21955, Saudi Arabia.