Organosulfur Compounds from Allium Sativum as Anti-Hypertensive Agents: Network Pharmacology Analysis, Drug-Likeness and Molecular Docking Studies

Date of Award

11-2021

Document Type

Thesis

Degree Name

Master of Science in Chemistry

First Advisor

Giselle Grace F. Lim-Co Yu Kang, PhDArmando Jerome H. de Jesus, Jr., PhD

Abstract

Organosulfur compounds (OSCs) from Allium sativum have been noted for their structural diversity and extensive bioactivities. Past studies have explored its effects on hypertension. However, studies with a systemic perspective on the mechanism of action of OSCs need to be defined further noting that the understanding on compound-target interactions is inadequate. The present study recognized the potential bioactives and protein targets of OSCs from Allium sativum against hypertension by network pharmacology in-silico approaches. The functional molecular mechanism of OSCs against hypertension was investigated by constructing an OSC⸺ protein target network, a protein-protein interaction network, topological and enrichment analyses, and molecular docking. The results revealed that the anti-hypertensive effect of OSCs may be closely associated with targets such as Janus Kinase 2 (JAK2), Vascular Endothelial Growth Factor A (VEFGA), Epidermal Growth Factor Receptor (EGFR), AKT Serine/Threonine Kinase 1 (AKT1), Caspase 3 (CASP3), Signal Transducer and Activator of Transcription 3 (STAT3) and Sirtuin-1 (SIRT1). The mechanism of OSCs against hypertension indicated action on biological processes such as endothelial dysfunction, immune mechanisms, redox signaling and inflammatory response. With the use of network pharmacology and molecular docking approaches, this study elucidated the molecular mechanisms by which OSCs from A. sativum can act as anti- hypertensive agents.

Link to Full Text

Share

COinS