Designing and Evaluation of Novel Thiazole Derivatives As COX Inhibitor by Ivlcb: In-vitro Like Computational Bioassay & Docking Analysis

Utsav Kumar¹, Nitin Sharma¹, Harsh Tyagi¹, Ajeet ^1, , Babita Kumar¹, Shabnam Ain¹ and Qurratul Ain¹

¹Department of Medicinal Chemistry & Drug Design, Sanskar College of Pharmacy and Research, Ghaziabad, India

Cite this paper:
Utsav Kumar, Nitin Sharma, Harsh Tyagi, Ajeet , Babita Kumar, Shabnam Ain and Qurratul Ain. Designing and Evaluation of Novel Thiazole Derivatives As COX Inhibitor by Ivlcb: In-vitro Like Computational Bioassay & Docking Analysis. American Journal of Pharmacological Sciences. 2025; 13(1):6-18. doi: 10.12691/ajps-13-1-2

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.

Keywords:
COX inhibitors thiazole derivatives computational study docking in-silico analysis in-vitro like computational bioassay

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