Designing and Evaluation of Novel Thiazole Derivatives As COX Inhibitor by Ivlcb: In-vitro Like Computational Bioassay & Docking Analysis
Year: 2025
Type: article
Abstract: COX (Cyclooxygenase) is also known as prostaglandin-endoperoxide synthase (PTGS) which is responsible for inflammation and related issues. In the present study eleven thiazole derivatives were designed and computationlly evaluated for their inhibitory activity against COX enzyme. All eleven novel designed molecules were evaluated by IvLCB: In-vitro like computational bioassay and SwissDock. These molecules were also evaluated for their ADME descriptors and bioactivity prediction using Molinspiration for bioacitivity scores for the drug targets like GPCR ligands, kinase inhibitors, ion channel modulators, nuclear receptors etc. As per the analysis done it was found that designed molecule 2A8 shows High activity pattern, good % inhibition and strong binding ability to PDB ID: 4M11 with 14 hydrogen bonds and binding affinity of -10 kcal/mol.
DOI: 10.12691/ajps-13-1-2
Authors: Utsav Kumar, Nitin Sharma, Harsh Tyagi, Ajeet Ajeet, Babita Kumar, Shabnam Ain, Qurratul Ain
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4409752509