Current Computer - Aided Drug Design - Volume 18, Issue 7, 2022

Introduction: This report proposes the application of a new Machine Learning algorithm called Fuzzy Unordered Rules Induction Algorithm (FURIA)-C in the classification of druglike compounds with antidiabetic inhibitory ability toward the main two pharmacological targets: α-amylase and α-glucosidase. Methods: The two obtained QSAR models were tested for classification capability, achieving satisfactory accuracy scores of Read More

Background: Post-stroke spasticity (PSS) is a major cause of disability, leading to severely impaired upper-limb flexibility and ability to walk and move, significantly affecting the quality of life of cerebral infarction patients. There is currently no recognized effective therapy. Alternatively, Chinese traditional medicine has shown promise for PSS treatment. In this regard, the BSLSF has been reported to be effective; howeve Read More

Objective: To examine the effect and mechanism of volatile components of Rabdosia rubescens on gastric cancer. Methods: Gas chromatography-mass spectrometry was used to detect and identify the volatile components of R. rubescens. The network pharmacology method was used to analyze the targets of volatile components of R. rubescens in gastric cancer and to reveal their molecular mechanisms. The effects of v Read More

Aim: This study aimed to identify promising allosteric inhibitors with the potential to inhibit EGFR1, PI3K, and BRAF kinases as a single agent or in a combination of existing drugs, thus acting as a therapeutic option when traditional drugs fail to give a beneficial response in disease pathology. Background: Upregulation of EGFR1 activates several downstream signaling pathways, resulting in pathophysiological alterations that co Read More

Background: The emergence of severe acute respiratory syndrome coronavirus 2 (SARSCoV- 2) variants with novel spike protein mutations has been shown to be influencing the epidemiological and clinical aspects of the COVID-19 pandemic. Objective: Due to studies showing various dietary benefits of zinc as a viral replication inhibitor as well as an immunity enhancer, organometallic complexes incorporating zinc ions can be Read More