In Silico Evaluation of Bioactive Compounds (Flavonoids, Rosmarinic Acid) from Five Plants (Rosemary, Oregano, Pink Savory, Lemon Balm, and Saffron) and Their Role in Cardiovascular Health and Hypertension
Abstract
Cardiovascular diseases and hypertension represent significant global health challenges, driving the need for innovative therapeutic solutions. In this study, we employed advanced in silico methods to investigate the molecular properties of two bioactive compounds, Flavonoids and Rosmarinic Acid, extracted from five medicinal plants: Rosemary, Oregano, Pink Savory, Lemon Balm, and Saffron. The bioactive compounds were evaluated against key biological targets associated with hypertension and cardiovascular diseases, including CXCR4, CXCR7, Angiotensin-Converting Enzyme (ACE), Angiotensin II Type 1 Receptor (AT1R), and Phosphodiesterase Type 5 (PDE5). Using computational tools such as molecular docking, ADMET prediction, and Density Functional Theory (DFT) calculations, we assessed their binding affinity, pharmacokinetic profiles, and overall suitability as potential therapeutic agents. The findings from this research offer valuable insights into the chemical interactions of these compounds with critical molecular targets, underscoring their potential as viable candidates for drug development. Our results highlight the promising pharmacological properties of these plant-derived bioactive molecules and suggest their role in mitigating cardiovascular risks, paving the way for further experimental and clinical investigations.
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