STUDI INTERAKSI KANDUNGAN SENYAWA DARI TANAMAN KRATOM TERHADAP RESEPTOR P-OPIOID MENGGUNAKAN METODE IN SILICO

• Main Author: Raka Prawira, Gantira
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/61983
• Institution: Institut Teknologi Bandung

Kratom or Mitragyna speciosa is herbal plant that grows in Southeast Asia especially in Indonesia and Thailand. The majority compounds in kratom are mitragynine (±66%) and 7-hydroxymitragynine (±2%). Mitragynine was known to interact with p-opioid receptor and provides a strong analgesic effect. Besides, there are other groups of compounds contained in kratom, such as flavonoids, polyphenols, and triterpenoids. The purpose of this research was to predict the potential of compounds contained in kratom to be used as an agonist to p-opioid based on the interaction study using in silico method. The literature review of the compounds was done prior to any simulation. The 3D structure of test and reference compounds were optimized using Gaussian09 software. The protein structure was retrieved from RCSB Protein Data Bank with PDB ID 5C1M. Docking simulation was performed using AutoDockTools 4.2 and MGLTools 1.5.7 software. The results of simulation were then analyzed using BIOVIA Discovery Studio 2021 software. The results showed that both of test and reference compounds interacted at the same binding site, which predicted to have similar biological activity. All reference compunds and several test compounds interacted with the same amino acid residue, TYR326. Based on the results, it can be concluded that isoquercitrin, rutin, mitraciliatin, speciociliatine, speciogynine, and paynantheine are potential to be developed as the agonist of p-opioid receptor and proposed to be tested further by in vitro and in vivo assay.