In –silico molecular docking analysis of prodigiosin and cycloprodigiosin as COX-2 inhibitors

• Published in: SpringerPlus 2013-04, Vol.2 (1), p.172-172, Article 172
• Main Authors: Krishna, Pabba Shiva, Vani, Kompally, Prasad, Metuku Ram, Samatha, Burra, Bindu, Nidadavolu Shesha Venkata Sathya Siva Surya Laxmi Hima, Charya, Maringanti Alaha Singara, Reddy Shetty, Prakasham
• Format: Article
• Language: English
• Subjects: Humanities and Social Sciences; multidisciplinary; Science; Science (multidisciplinary); Systems Biology and Computational Biology
• ISSN: 2193-1801; 2193-1801
• DOI: 10.1186/2193-1801-2-172

Prodigiosin and cycloprodigiosin are tripyrrole red pigmented compounds with medical importance for their anticancer property. In the present investigation, molecular docking studies were performed for both prodigiosin and cycloprodigiosins to evaluate the in- silico anti-inflammatory activity against Cycloxigenase-2 (COX-2) protein as model compound and the data compared with rofecoxib and celcoxid. Cycloprodigiosin showed higher initial potential, initial RMS gradient and potential energy values compared to prodigiosin. Analysis of COX-2 protein and ligand binding revealed that cyclprodigiosin interacted with COX-2 protein amino acid residues of Tyr 324 , Phe 487 and Arg 89 while prodigiosin interaction was observed with two amino acids i.e. Leu 321 and Tyr 324 . The computational ligand binding interaction suggested > 45% higher fitness score value for prodigiosin to that of cycloprodigiosin with COX-2 protein while the standard compounds rofecoxib and celecoxid revealed fitness score of 44 and 62, respectively. The prodigiosin ligand revealed the best fitness score compared with the standard drug rofecoxib suggesting the prodigiosin could be effective as the potential inhibitor compound against COX-2 protein and can be evaluated as anti-inflammatory drug molecule using clinical trials.