Molecular docking of fucoidan (a polysaccharide compound Turbinaria conoides) with carbonic anhydrase IX—A potent target molecule in breast cancer

Abstract

Turbinaria conoides is a type of brown seaweed containing fucoidan, a complex polysaccharide. Fucoidan is known to have antiviral, antibacterial, antifungal, and anticancer activity. The current study is focused on the extraction of fucoidan from T. conoides and the extracted fucoidan (FE) was confirmed by high performance liquid chromatography using standard fucose and the anti-scavenging property of the FE was determined by ferric reducing antioxidant power assay (FRAP) and superoxide dismutase (SOD). The structure of fucoidan was retrieved from Pubchem (CID 92023653), and it was allowed to dock against the carbonic anhydrase IX enzyme retrieved from (PDB ID 2HKF) which is up-regulated by the cancer cells. FRAP and SOD showed significant anti-scavenging property compared to the standard and molecular docking analysis using the Molegro virtual docker (MVD 5.0) of fucoidan against the carbonic anhydrase IX (CA IX) showed significant binding affinity and hydrogen bond interactions with Molegro score −66.5818 with 8 H bonds having an H-bond score of −18.8865. Fucoidan as a carbonic anhydrase IX inhibitor and consequently as a lead molecule against breast cancer can be further validated by suitable in vitro or in vivo investigation.