In Silico Study of Monascus sp. Pigment Derivatives as Anticardiovascular Candidate

D. Zain, Anna Yuliana
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Abstract

Background: Cardiovascular disease is the leading cause of death in the world. The therapeutic activity of Monascus sp. pigment can act as an anticardiovascular agent. Research on Monascus sp. pigment is rapidly developing, including the discovery of new pigments, the methods used, and their identification. Currently, there are 57 dyestuff compounds that have been successfully isolated from Monascus molds. So, researchers conducted an in-silico study of Monascus sp. Objective: To determine whether it can have better interactions and activities as an anticardiovascular medicine candidate. Method: PAK1 is used as a receptor for anticardiovascular drugs. 57 test compounds were carried out for ligand preparation and application of Lipinski's rule of five by using MarvinSketch software, ADME prediction and toxicity testing using PreADMET, the docking process using Autodock tools, and visualization using Discovery Studio. Results: The results of the docking analysis are seen from the values of binding affinity consecutively. compound R3 (-8.74 kcal/mol), red shandong (-8.16 kcal/mol), and monaphilol (-8.14 kcal/mol) are lower than the comparison compound bisoprolol (-6.44 kcal/mol), which shows that the three compounds have better interactions than the comparison compounds. Conclusion: Derivative compounds from Monascus sp. Pigment are predicted to have better interactions and can be used as anticardiovascular medicine candidates. Keywords: Monascus sp., pigment, anticardiovascular, in silico, PAK1, ADME, and toxicity
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红曲霉色素衍生物抗心血管候选物的硅研究
背景:心血管疾病是世界上导致死亡的主要原因。红曲霉色素具有抗心血管药的作用。红曲色素的研究正在迅速发展,包括新色素的发现、使用方法和鉴定。目前,已成功从红曲霉中分离出57种染料化合物。因此,研究人员对红曲霉进行了计算机研究。目的:确定其作为抗心血管药物候选物是否具有更好的相互作用和活性。方法:将PAK1作为抗心血管药物的受体。采用marvinssketch软件,使用PreADMET进行ADME预测和毒性测试,使用Autodock工具进行对接过程,使用Discovery Studio进行可视化,对57个测试化合物进行了Lipinski五法则的配体制备和应用。结果:从结合亲和度的值可以看出对接分析的结果。化合物R3 (-8.74 kcal/mol)、红山东(-8.16 kcal/mol)和单酚(-8.14 kcal/mol)均低于对照化合物比索洛尔(-6.44 kcal/mol),说明这3种化合物的相互作用优于对照化合物。结论:红曲霉色素衍生物具有良好的相互作用,可作为抗心血管药物的候选药物。关键词:红曲霉,色素,抗心血管,硅,PAK1, ADME,毒性
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Pengetahuan, sikap, dan perilaku konsumsi suplemen dan obat tradisional mahasiswa Universitas Jember saat pandemi COVID-19 Hubungan Tingkat Pengetahuan dengan Perilaku Swamedikasi Obat Golongan NSAID di Apotek X Banjarmasin EFEKTIVITAS KOMBINASI EKSTRAK ETANOL 70% DAUN RAMANIA (Bouea macrophylla Griffith) dan GLIBENKLAMID DENGAN METODE INTOLERANSI GLUKOSA PERBANDINGAN KADAR GLUKOSA DARAH DAN HBA1C PADA INSULIN GLARGINE DAN DETEMIR PASIEN DIABETES MELITUS TYPE 2 DI RUMAH SAKIT UMUM DAERAH ULIN BANJARMASIN The study of conformity of the pharmaceutical service in Puskesmas Bogor City towards PMK No. 74, 2016
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