Date of Completion
Bachelor of Science in Biochemistry
Molecular Docking Simulation, Seaweed, Angiotensin-Converting Enzyme Inhibitors
Hypertension is a problem that is affecting many individuals on a global scale and represent a significant risk for further exacerbation into other cardiovascular diseases such as cardiac arrest or stroke. Thus, pharmacological treatments are to be explored further in order to determine novel and innovative approaches to dealing with this problem. The materials found in marine macroalgae have held significant interest in the pharmaceutical field, a number of secondary metabolites derived from marine algae have been studied and have been found to exhibit a number of pharmacological properties such as anti-obesity or antitumor activity. This study intents to contribute to that trend by examining selected secondary metabolites from marine algae for their potential to inhibit angiotensin-converting enzyme (ACE). This was performed through molecular docking techniques using the AutoDock Vina tool in the UCSF
Chimera software. In this study, 40 different secondary metabolites from marine macroalgae were analyzed through the parameters of binding affinity, interactions with the cACE subpocket, and the bond strengths of these interactions. It was determined that through this study that the phlorotannins Octaphlorethol A, Dieckol and 8.8 Bieckol exhibited the most interactive metabolites with the subpockets of cACE active site along with the Zn2+ catalytic ion. Furthermore, their best binding poses exhibited highly negative binding energies of -11.1, -11.6 and -9.7 kcal/mol, respectively. As such it can be determined that these three metabolites have the highest p and thus it is recommended that these are to be explored further.
Tabitha L. Amora
Calingin, G. D., Malijan, A. G., Ribo, D. O., & Suero II, E. O. (2021, July). Molecular docking study of selected Ssecondary metabolites from marine macroalgae as potential angiotensin-converting enzyme inhibitor. [Bachelor's thesis, De La Salle Medical and Health Sciences Institute]. GreenPrints. https://greenprints.dlshsi.edu.ph/bch/89/