Anti‐cancer docking investigations of Quinoxaline phenyl thiazolidinones. Issue 3 (19th June 2022)

• Record Type: Journal Article
• Authors: Kethireddy, Shashikala; Ketha, Swarupa; Eppakayala, Laxminarayana; Chithaluri, Sudhakar
• Is Part Of: Vietnam journal of chemistry. Volume 60:Issue 3(2022)
• Page Start: 346
• Page End: 353
• Publication Date: 2022-06-19
• Subjects: Quinoxaline -- Molecular docking -- phenyl thiazolidinones -- EGFR inhibitors -- anti‐cancer activity; Chemistry -- Periodicals; 540
• DOI: 10.1002/vjch.202100146
• Languages: English
• ISSNs: 0866-7144

Abstract

Abstract: New derivatives of quinoxaline phenyl thiazolidinones were synthesized and characterized using IR, H 1 NMR and Mass spectroscopic techniques. Their molecular docking was performed using Auto Dock tools 4.2 software against epidermal growth factor receptor (EGFR) as a target and the images are being rendered using Schrodinger's maestro v9.5 vizualizer interface. The findings through docking studies are further useful in evaluating anti‐cancer activity of derivatives. Among all the derivatives, compound 6a has shown highest binding energy (‐9.95 Kcal/mol) and inhibition constant (50.91) towards the EGFR. The results of docking studies reported in this paper may provide very useful information to design the drugs for the therapeutic treatment of EGFR‐related cancers, such as lung, colorectal, pancreatic and head and neck cancers.