IN-SILICO COMPARATIVE STRUCTURAL ANALYSIS OF CARBONIC ANHYDRASE FROM CORAL AND SYMBIOTIC ALGAE AND ITS INTERACTION WITH COSMETIC AGENTS THROUGH MOLECULAR DOCKING

Coral reefs are dynamic ecosystems sustained by complex metabolic interactions between corals and their symbiotic algae, where Carbonic anhydrase (CA) plays a key role in biomineralization and carbon cycling. In the current study, the CA sequence of Symbiodinium microadriaticum (Zooxanthellae) was retrieved from NCBI and its three-dimensional structure was predicted using trRosetta. The CA structure of Acropora millepora (Coral) was obtained from the UniProt database. Both protein models were structurally validated using PROCHECK, which confirmed that 90.0% and 90.5% of residues were in the most favored regions. Comparative sequence alignment using the EMBOSS Water tool revealed conserved functional domains, supporting structural and functional preservation. Physicochemical analyses via ProtParam indicated that the algal CA is hydrophilic but relatively unstable, while the coral CA demonstrated enhanced stability and solubility. Molecular docking studies, conducted using PyRx and BIOVIA Discovery Studio, evaluated the binding potential of three standard CA inhibitors: Acetazolamide, Ethoxzolamide, and Dorzolamide, alongside 29 cosmetic agents. Notably, Acid Violet 43 exhibited the strongest binding affinity, with docking scores of -10.0 kcal/mol against zooxanthellae CA and -7.6 kcal/mol against coral CA, surpassing the standard inhibitors. This study lays a solid foundation for future investigations into Carbonic anhydrase inhibition within coralalgal symbiotic systems. However, extensive in-vitro and in-vivo studies are required to further validate and elucidate the potential effects on coral reefs and their associated symbiotic algae.