ISOLASI METABOLIT SEKUNDER DAN UJI AKTIVITAS IMUNOMODULATOR DAUN POHPOHAN (Pilea melastomoides (Poir.) Wedd) SECARA IN SILICO MELALUI MOLECULAR DOCKING
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Institusion
Universitas Muhammadiyah Sukabumi
Author
Amiliyani, Jihan Desti
Subject
QD Chemistry
Datestamp
2022-10-04 02:12:50
Abstract :
JIHAN DESTI AMILIYANI. Isolation of Secondary Metabolites and Immunomodulator Activity Test of Pohpohan (Pilea melastomoides (Poir.) Wedd) in Silico Molecular Docking. Supervised by LELA LAILATUL KHUMAISAH and DEVI INDAH ANWAR. Pohpohan (Pilea melastomoides (Poir.) Wedd) is a plant of the Urticaceae family contains compounds apigenin, quercetin, kaempferol, rutin, humulen, methylenedene which can be used as immunomodulators. However, there is no study of immunomodulatory activity while there are many immunomodulatory compounds in pohpohan prompting this research to be carried out with the aim of analyzing and identifying the content of compounds obtained from pohpohan leaves and to determine their activity as an in silico immunomodulator molecular docking. Pohpohan leaves were extracted by maceration technique using 96% ethanol solvent, fractionated by liquid vacum chromatography (KVC) and purified using gravity column chromatography (KKG) which was monitored by thin layer chromatography (TLC). Based on the extraction results, obtained as much as 101.4 grams of sample extract with a yield of 10.14%. Analysis and identification of compounds was carried out by spectroscopic methods which GC-MS, 1D NMR (H-NMR, C-NMR), 2D NMR (HSQC, HMBC). The immunomodulatory activity test was carried out in silico using the IL-2 receptor (1PW6) by looking at the value Root Mean Square Deviation (RMSD), bond energy value, and bond interactions that form amino acid residues. From the results of GC-MS analysis, pohpohan extract contained ?-caryophyllene, germacren-D, bisiklogermacrene, spatulenol, and valeranone compounds. Based on NMR analysis and literature review, the compounds obtained from pohpohan leaves are sesquiterpene terpenes with the basic framework of humulen, aromdendra, and guaian. From the results of the immunomodulatory activity test, two compounds had the lowest binding energy values better than isoprinosine (positive control), namely -5.9 kcal/mol and -5.8 kcal/mol compared to -5.5 kcal/mol. This shows the best affinity for the 1PW6 receptor with different active sites from acetamide as a natural ligand based on the type of binding that occurs.
JIHAN DESTI AMILIYANI. Isolation of Secondary Metabolites and Immunomodulator Activity Test of Pohpohan (Pilea melastomoides (Poir.) Wedd) in Silico Molecular Docking. Supervised by LELA LAILATUL KHUMAISAH and DEVI INDAH ANWAR. Pohpohan (Pilea melastomoides (Poir.) Wedd) is a plant of the Urticaceae family contains compounds apigenin, quercetin, kaempferol, rutin, humulen, methylenedene which can be used as immunomodulators. However, there is no study of immunomodulatory activity while there are many immunomodulatory compounds in pohpohan prompting this research to be carried out with the aim of analyzing and identifying the content of compounds obtained from pohpohan leaves and to determine their activity as an in silico immunomodulator molecular docking. Pohpohan leaves were extracted by maceration technique using 96% ethanol solvent, fractionated by liquid vacum chromatography (KVC) and purified using gravity column chromatography (KKG) which was monitored by thin layer chromatography (TLC). Based on the extraction results, obtained as much as 101.4 grams of sample extract with a yield of 10.14%. Analysis and identification of compounds was carried out by spectroscopic methods which GC-MS, 1D NMR (H-NMR, C-NMR), 2D NMR (HSQC, HMBC). The immunomodulatory activity test was carried out in silico using the IL-2 receptor (1PW6) by looking at the value Root Mean Square Deviation (RMSD), bond energy value, and bond interactions that form amino acid residues. From the results of GC-MS analysis, pohpohan extract contained ?-caryophyllene, germacren-D, bisiklogermacrene, spatulenol, and valeranone compounds. Based on NMR analysis and literature review, the compounds obtained from pohpohan leaves are sesquiterpene terpenes with the basic framework of humulen, aromdendra, and guaian. From the results of the immunomodulatory activity test, two compounds had the lowest binding energy values better than isoprinosine (positive control), namely -5.9 kcal/mol and -5.8 kcal/mol compared to -5.5 kcal/mol. This shows the best affinity for the 1PW6 receptor with different active sites from acetamide as a natural ligand based on the type of binding that occurs.
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