View Item 
  •   Unmul Repository Home
  • Akuntabel
  • J - Pharmacy
  • View Item
  •   Unmul Repository Home
  • Akuntabel
  • J - Pharmacy
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Angiotensin-converting enzyme inhibitory activity of polyphenolic compounds from Peperomia pellucida (L) Kunth: An in silico molecular docking study (Similarity Check via Turnitin)

Thumbnail
View/Open
file_1011900342.pdf (3.116Mb)
Date
2019
Author
Ahmad, Islamudin
Azminah
Mulia, Kamarza
Yanuar, Arry
Mun'im, Abdul
Metadata
Show full item record
Abstract
This study aimed to predict the potential activity and interaction conformation of polyphenolic compounds from Peperomia pellucida (L) Kunth (nine compounds) with angiotensin-converting enzyme (ACE) macromolecule by in silico molecular docking study. The crystal structure of ACE as a molecular target was obtained from the PDB database (PDB ID: 1UZF) with captopril as a native ligand. Molecular docking analysis was performed using AutoDockZn (100 docking runs) based on the active site of Zn2+, the central grid was placed on Zn2+ with a box size of 40Á × 40Á × 40Á and a center of 40.835Á × 34.382Á × 44.607Á for selective inhibitors (MCO702) with a spacing of 0.375Á. Based on the docking results demonstrated that the prediction of each polyphenol compounds from P. pellucida has the potential of active as ACE inhibitors, it was indicated that docking results of each compound has lower affinity compared to captopril (with binding affinity of ?6.36 kcal/mol and the inhibition constant 21.81 ?M), where the most moderate binding affinity (the most potential) was tetrahydrofuran lignin ((1R,2S,3S,5R)-3,5-bis(4-hydroxy- 3,5-dimethoxyphenyl)cyclopentane-1,2-diyl)bis-(methylene) diacetate) of ?8.66 kcal/mol and the highest binding affinity (the less potential) was dillapiole (6-allyl-4,5-dimethoxybenzo[d][1,3]dioxole) of ?4.99 kcal/mol, although with different forms of interaction, bond, and constant inhibition. Based on the interaction of ACE binding site, 5,6,7-trimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-1(2H)-one showed the most similar interaction with the captopril ligand. These results are preliminary data for further research with predictions of target compound biological activity and interaction quickly, accurately, and inexpensively.
URI
http://repository-ds.unmul.ac.id:8080/handle/123456789/601
Collections
  • J - Pharmacy [579]

Repository Universitas Mulawarman copyright ©   LP3M Universitas Mulawarman
Jalan Kuaro Kotak Pos 1068
Telp. (0541) 741118
Fax. (0541) 747479 - 732870
Samarinda 75119, Kalimantan Timur, Indonesia
Contact Us | Send Feedback
 

 

Browse

All of Unmul RepositoryCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Repository Universitas Mulawarman copyright ©   LP3M Universitas Mulawarman
Jalan Kuaro Kotak Pos 1068
Telp. (0541) 741118
Fax. (0541) 747479 - 732870
Samarinda 75119, Kalimantan Timur, Indonesia
Contact Us | Send Feedback