Analysis of Pancreatic Lipase Inhibitor Activity of Chlorogenic Acid Derivatives in Green Coffee Beans as Antiobesity using In Silico

  • Faridah Faridah fakultas farmasi universitas pancasila
  • Wahono Sumaryono Universitas Pancasila
  • Partomuan Simanjuntak Lembaga Ilmu Pengetahuan Indonesia - Cibinong
  • Rizki Riyadi Triwibowo Universitas Pancasila


Obesity or overweight is defi ned as the accumulation of abnormal or excessive fat in adipose tissue which
can damage health.Several plants have been used empirically as antiobesity.This study aims to obtain candidate antiobesity compounds that act as pancreatic lipase enzyme inhibitors, fi nd some amino acids that involved on the active site of the receptors and modelling the interactions of these active compounds at antiobesity receptors.The study start with internal validation of the receptors used (4DOQ), then carried out the docking process for the native ligand, comparison compound (Orlistat) and each test compound with the same receptor. The softwares used are PLANTS, YASARA, ChemSketch, and Pymol. The results of the 4DOQ receptor validation have an RMSD value of 1.7097 Ǻ. The results of the docking score for orlistat (-65.3258), and 4 active compounds namely chlorogenic acid (-69,3009), 5-O-caff eoylquinat acid (-70.6911), 4,5-O-dicaff eoilkuinic acid (-85 , 3375), 5-Op-coumaroilkuinic acid (-67,1886). Amino acids that play a role in the affi nity on the active side of the ligand bond with the pancreatic lipase receptor are THR21 (Threonine), ASN84 (Asparagine), GLY19 (Glycine), GLN156 (Glutamine), ALA85 (Alanine), ILE63 (Isoleucine), ARG62 (Arginine) . The conclusion of this study there are 4 chemical compounds in green coff ee beans that are active as antiobesity with the mechanism of action of the pancreatic lipase enzyme inhibitor, namely chlorogenic acid, 5-O-caff eoylquinic acid, 4,5-O-diphoeilquinic acid, 5-op-coumaroilquinic acid.


1.Kementerian Kesehatan Republik Indonesia. Riset kesehatan dasar, badan penelitian dan pengembangan Kesehatan. Laporan Nasional Riskesdas 2018, Diambil dari: diakses pada tanggal 15 maret 2020

2.WHO, Diambil dari Diakses pada 15 maret 2020

3.Bray GA, Kopelmen PG, Drug used clinically to reduce body weight. In : clinical obesity in adult and children. Blackwell Publishing. 2010.3: 327-328.

4.Caterson ID. Medical management of obesity and its complications. Ann Acad Med Singapore. 2010.38: 22-28.

5.Shimoda H, Seki E, Aitami M. inhibition of green coffe bean extract on fat accumulation and body weight gain in mice. Biomedical central: Complementary and Alternative Medicine. 2016.6: 1-9.

6.Choi BK, Park SB, Lee HJ, Jin YY, Yang SH. Green coffe bean extract improves obesity by decreasing body fat in high-fat diet-induced obese mice. Asian Pac J Trop Med. 2016.9(7) : 635-643.

7.Kei Fukushima 1 , Takashi Kamimura, Midori Takimoto-Kamimura. Structure basis 1/2SLPI and porcine pancreas trypsin interaction. J Synchrotron Radiat. 2013 Nov: 20 (Pt 6):943-7. doi: 10.1107/S090904951302133X.

8.Motiejunas D, Wade R. structural, energetics, and dynamic aspects of ligand-receptor interactions. In J.B. Taylor & D.J. Triggle (Eds.) Compr. Med. Chem. II Elsevier. 2016 .4 : 193-214.

9.Gane PJ, Dean PM. Recent advances in structure-based rational drug design. Curr . opin . struct. Biol. 2010 (10): 401-404.

10.M. N. Clifford. Chlorogenic acids and the acyl-quinic acids discovery, biosynthesis, bioavailability and bioactivity. Royal Society of Chemistry. 2017: vol.34.p.1391 – 1421.

11.Zhi J, Melia AT, Eggers H, Joly R, Patel IH . "Review of limited systemic absorption of orlistat, a lipase inhibitor, in healthy human volunteers". J Clin Pharmacol. 2015 :35 (11): 1103–8.

12.Onakpoya I, Terry R, Ernst E. The use of green coffee extract as a weight loss supplement: A systematic review and meta-analysis of randomised clinical trials. Gastroenterol Res Pract. 2011: 201-211.

13.Lin M, Gong W, Wang Y, Sun L, Fan X. Structure–Activity Differences of Chlorogenic Acid and Its Isomers on Sensitization via Intravenous Exposure. Int J Toxicol. 2012:31(6):602–10. Available from:

14.Wang S, Moustaid-Moussa N, Chen L, Mo H, Shastri A, Su R, et al. Novel insights of dietary polyphenols and obesity. J Nutr Biochem. 2014 : 25 (1) : 1–18

15.Asep Sukohar, Setiawan, Firman F, Wirakusumah HSS. Isolation And Characterization of Cytotoxic Compounds Caffeine And Chlorogenic Acid i. J Med Planta. 2011:1(4):11-17.

16.Guodong Zheng, Yangyang Qiu, Qing Feng Zhang et al,. Chlorogenic acid and caffeine in combination inhibit fat accumulation by regulating hepatic lipid. metabolism-related enzymes in mice. British Journal of Nutrition 2014 (112). 1034–1040
How to Cite
FARIDAH, Faridah et al. Analysis of Pancreatic Lipase Inhibitor Activity of Chlorogenic Acid Derivatives in Green Coffee Beans as Antiobesity using In Silico. JURNAL ILMU KEFARMASIAN INDONESIA, [S.l.], v. 19, n. 1, p. 125-130, apr. 2021. ISSN 2614-6495. Available at: <>. Date accessed: 08 feb. 2023. doi: