Home  |  About JAPTR |  Editorial board  |  Search |  Ahead of print  |  Current issue  |  Archives |  Submit article  |  Instructions  |  Subscribe  |  Advertise  |  Contacts  |Login 
Users Online: 296   Home Print this page Email this page Small font sizeDefault font sizeIncrease font size
Year : 2021  |  Volume : 12  |  Issue : 2  |  Page : 132-139

Molecular docking studies and ADME-Tox prediction of phytocompounds from Merremia peltata as a potential anti-alopecia treatment

1 Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang; Department of Medical Laboratory Technology, Mandala Waluya Kendari High School of Health Sciences, Kendari, Indonesia
2 Department of Medicinal Chemistry, Faculty of Pharmacy, Halu Oleo University, Kendari, Indonesia
3 Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia

Correspondence Address:
Dr. Aliya Nur Hasanah
Jl. Raya Bandung Sumedang KM. 21, Hegarmanah, Kec., Jatinangor, Kabupaten Sumedang, Jawa Barat 45363
Login to access the Email id

Source of Support: None, Conflict of Interest: None

DOI: 10.4103/japtr.JAPTR_222_20

Rights and Permissions

Alopecia is a condition in which some or all of the hair from the scalp is lost. One recent preventative measure is the inhibition of the enzyme 5-α-reductase. Inhibition of the enzyme 5-α-reductase converts circulating testosterone to its more potent metabolite, dihydrotestosterone. Ethnobotically, Merremia peltata is used as a baldness medicine by utilising compounds contained within the leaves. This research aimed to test activity of 18 known compounds contained within M. peltata) as anti-alopecia. Activity was based on their interaction with the androgen receptor (PDB code 4K7a) using molecular docking and ADME-Tox prediction. The stages of research performed were: preparation of androgen protein structure databases; preparation and optimization of three-dimensional structures of compounds using ChemDraw 8.0; molecular docking to the androgen receptor protein using Autodock 1.5.6.; and ADME-Tox prediction using the pkCSM tool. The following test compounds had strong bond energies (ΔG): compound 16 (olean-12-en-3beta-ol, cinnamate)-7.71 kcal/mol, compound 17 (alpha-amyrine)-6.34 kcal/mol, and Finasteride-6.03 kcal/mol. Interestingly, the ΔG of compound 16 (olean-12-en-3beta-ol, cinnamate) is better than of minoxidil (-4.8 kcal/mol) and also to gold-standard treatment compound, finasteride. ADME-Tox prediction for compound 16 showed favorable results in several metrics such as skin permeability, absorption, and distribution. Compound 16 (olean-12-en-3beta-ol, cinnamate) is therefore a potential androgen receptor antagonist and may be beneficial in the treatment of alopecia.

Print this article     Email this article
 Next article
 Previous article
 Table of Contents

 Similar in PUBMED
   Search Pubmed for
   Search in Google Scholar for
 Related articles
 Citation Manager
 Access Statistics
 Reader Comments
 Email Alert *
 Add to My List *
 * Requires registration (Free)

 Article Access Statistics
    PDF Downloaded418    
    Comments [Add]    
    Cited by others 1    

Recommend this journal