PROPHYLACTIC LIPID LOWERING EFFECTS OF AQUEOUS EXTRACT OF EMILIA PREATEMISSA ON CARBON TETRACHLORIDE (CCL4)-INDUCED HYPERLIPIDEMIC ALBINO RATS

Objective: Hyperlipidemia has been described as one of the greatest risk factors contributing to the prevalence and severity of cardiovascular diseases which has been identified as a primary cause of death. This study evaluates the lipid-lowering effects of aqueous extract of Emilia praetermissa (EP) leaves. Methods: The investigation was carried out on rats induced with Carbon tetrachloride (CCl4 1 ml/kg body weight), pretreated with the aqueous extracts of Emilia praetermissa and then compared with a standard hypolipidemic drug, Simvastatin. The effects of Emilia praetermissa on the lipid profile were assessed by measuring the levels of total cholesterol, triglyceride, low-density lipoprotein (LDL) cholesterol, high-density lipoprotein (HDL) cholesterol. The effect on HMGCoA Reductase and Lecithine Cholesterol Acyltransferase (LCAT), which are important enzymes in lipid metabolism were also evaluated in the plasma, liver and heart of albino rats. Results: Administration of 50, 100 and 200 mg/kg doses of aqueous extract of Emilia praetermissa leaves led to a significant reduction (P<0.05) in total cholesterol, LDL cholesterol, triglyceride levels and a significant increase (P<0.05) in HDL cholesterol in the tissues in a manner close to that of Normal and Standard control group. Emilia praetermissa aqueous extract led to a significant increase (P<0.05) in the activity of LCAT and inhibition of HMGCoA reductase. Conclusion: These results suggest that Emilia praetermissa leaves could play a cardioprotective role and probably serve as a new potential natural product for the management of hyperlipidema. Further investigations are warranted to elucidate the mechanism of its lipid-lowering action.

Automated Fitting of Transition State Force Fields for Biomolecular Simulations

The application of the Quantum Guided Molecular Mechanics (Q2MM) method to transition states of enzymatic reactions to generate a transition state force field (TSFF) with the functional form of AMBER. The differences to fitting of small-molecule TSFFs and the similarities of the approach to transfer learning are discussed. The application to the transition state of the second hydride transfer in HMGCoA Reductase from Pseudomonas mevalonii is discussed. <br><br>

Automated Fitting of Transition State Force Fields for Biomolecular Simulations

The application of the Quantum Guided Molecular Mechanics (Q2MM) method to transition states of enzymatic reactions to generate a transition state force field (TSFF) with the functional form of AMBER. The differences to fitting of small-molecule TSFFs and the similarities of the approach to transfer learning are discussed. The application to the transition state of the second hydride transfer in HMGCoA Reductase from Pseudomonas mevalonii is discussed. <br><br>