Unveiling Pharmacological Mechanisms of (Abresham), a Traditional Arabic Unani Medicine for Ischemic Heart Disease: An Integrative Molecular Simulation Study.

: Ischemic heart disease (IHD), a leading cause of cardiovascular morbidity and mortality, continues to challenge modern medicine. (Abresham), a traditional ingredient in Unani medicine, has shown promise in cardiovascular health, but its molecular mechanisms remain poorly understood. To explore the therapeutic potential of for IHD, an integrative molecular simulation approach was applied. Network pharmacology was employed to identify the most favorable target receptor for the disease. Molecular docking simulations evaluated the binding affinities of chemical and protein-based compounds from to the selected receptor. Molecular dynamics (MD) simulations confirmed the stability of these interactions under physiological conditions. Pharmacophore modeling identified key structural features critical for bioactivity, while in silico toxicity assessments evaluated the safety profiles of the compounds. Key bioactive compounds from , including Menaquinone-7, Quercetin, and Behenic acid, showed strong interactions with the target receptor, ACE2. The MD-based MM/PBSA calculations revealed the binding free energy values of Menaquinone-7 (-35.12 kcal/mol), Quercetin (-29.38 kcal/mol), and Behenic acid (-27.76 kcal/mol), confirming their strong binding affinity. Protein-based compounds, such as Chorion class high-cysteine HCB protein 13 (-212.43 kcal/mol), Bombyxin A-5 (-209.36 kcal/mol), and FMRFamide-related peptides (-198.93 kcal/mol), also displayed promising binding affinities. In silico toxicity assessments revealed favorable safety profiles for most compounds. This study positions as a promising source of therapeutic agents for IHD. Future work should focus on experimental validation of these computational findings through in vitro and in vivo studies.