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Colin, Michelle Natasha
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Computer Science & IT Medicine & Pharmacology

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In Silico Study of Flavonoid from Caesalpinia sappan L. against HMG-CoA Reductase as Antihypercholesterolemia Luhung, Aditya; Shefelin, Kinar; Adiputri, Nurqisthi Iqlima; Deliyana, Alifa Nisa; Colin, Michelle Natasha; Claudina, Nur Shelly Ester; Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology 2024: Suppl. 6, no. 3 (The 3rd Mandala Waluya International Conference on Pharmaceutical Science and
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v6i3.56077

Abstract

Hypercholesterolemia is a severe condition characterized by elevated blood cholesterol levels exceeding 240 mg/dL, contributing to over 18.5 million deaths since 2019. Simvastatin, a widely used cholesterol-lowering therapy, inhibits the enzyme HMG-CoA reductase. However, despite its efficacy, statin-based drugs can cause adverse effects such as hepatotoxicity, malaise, rhabdomyolysis, and myopathy. Sappan wood (Caesalpinia sappan L.) is a potential alternative known for its antihypercholesterolemic properties, attributed to its main compounds: sappanone B, brazilin, and hematoxylin. This study aimed to evaluate the potential of flavonoids in sappan wood as HMG-CoA reductase inhibitors using molecular docking analysis. The results revealed that sappanone B exhibited the lowest binding energy (-7.71 kcal/mol) and an inhibition constant of 2.22 μM, followed by brazilin (-7.34 kcal/mol, 4.17 μM) and hematoxylin (-7.00 kcal/mol, 7.45 μM). These findings suggest that sappanone B, brazilin, and hematoxylin possess significant potential as competitive HMG-CoA reductase inhibitors, providing a promising natural alternative for hypercholesterolemia treatment with potentially fewer side effects.
In Silico Study of Nigella sativa L. on HMG-CoA Reductase Inhibition as an Anti-Dyslipidemic Agent Margaret, Adeline; Andini, Tania Nur; Fahlevi, Zakia Aurora; Najib, Muhammad; Claudiana, Nur Shelly Ester; Colin, Michelle Natasha; Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology Vol 12 (2025): Vol. 12 Suppl. 2 (2025)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v12i0.60787

Abstract

Dyslipidemia is a condition of lipid metabolism characterized by an imbalance of total cholesterol, low-density lipoprotein (LDL), high-density lipoprotein (HDL), and triglyceride levels in the blood. This biosynthesis process can occur through a mechanism modulated by β-Hydroxy β-methylglutaryl-CoA (HMG-CoA) reductase. The most commonly used drug that works by inhibiting this enzyme is simvastatin. However, there are still significant side effects. In this work, in silico studies were performed on compounds from black cumin (Nigella sativa L.), namely alpha-pinene, p-cymene, nigellimine N-oxide, nigellidine, carvacrol, alpha-hederin, dithymoquinone, thymohydroquinone, thymoquinone, thymol, and nigellicine to predict their activity against HMG-CoA reductase as drug candidates in the treatment of dyslipidemia. The experiments were carried out using computational approaches, such as Lipinski's Rule of Five and ADMET prediction, pharmacophore modeling, and molecular docking simulation. Based on the molecular docking results, there are three compounds that exhibit strong interactions with amino acid residues on HMG-CoA reductase, which have the lowest binding energy values and inhibition constants: nigellicine (-6.84 kcal/mol, 9.71 μM), nigellidine (-6.44 kcal/mol, 19.16 μM), and nigellimine N-oxide (-6.14 kcal/mol, 31.34 μM). These three compounds have potential and can be modified to become candidates for antidyslipidemic drugs with a competitive inhibitor mechanism.
Co-Authors Adiputri, Nurqisthi Iqlima Andini, Tania Nur Claudiana, Nur Shelly Ester Claudina, Nur Shelly Ester Deliyana, Alifa Nisa Fahlevi, Zakia Aurora Luhung, Aditya Margaret, Adeline Muhammad Najib Rina Fajri Nuwarda, Rina Fajri Shefelin, Kinar