Molecular docking analysis of podophyllotoxin derivatives in Sulawesi propolis as potent inhibitors of protein kinases

Darin Flamandita, Kenny Lischer, Diah Kartika Pratami, Reza Aditama, Muhamad Sahlan

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

4 Citations (Scopus)

Abstract

Protein kinases are classified into several classes of enzymes that catalyze phosphorylation of proteins and thereby alter their substrate's activity to interact with other proteins. Many of these enzymes are related to human cancer initiation and progression since many recent developments of small molecule kinase inhibitors has proven successful in diverse type of cancer clinically. Recent studies reported that propolis display variety of biological activities, including anticancer which indicated by the presence of podophyllotoxin derivatives, namely Sulawesins A and Sulawesins B. Podophyllotoxin is a natural compound which have been used as cancers and venereal wart therapies. Here, we conduct molecular docking analysis of mentioned compounds against a group of random-selected protein kinases. Present study aims to discover a most potent inhibitor of a protein kinase which desirably performing minimum side effects. The potentiality was explored by in silico approach through several software package programs, namely AutoDock Tools 1.5.6 to prepare the materials, AutoDock Vina to compute binding affinities of protein-ligand interactions and Ligplot to visualize the molecular interaction profile in 2D view. The molecular docking results depict that both Sulawesins A and B showed comparable inhibition potential towards Bruton's tyrosine kinase (BTK) with docking score of -8.9 kcal/mol and -8.2 kcal/mol respectively, hence both are concluded as promising bioactive-compound candidates in the future for cancer therapies.

Original languageEnglish
Title of host publicationRecent Progress on
Subtitle of host publicationEnergy, Communities and Cities - Proceedings of International Symposium on Sustainable and Clean Energy, ISSCE 2019: Quality in Research 2019
EditorsYuliusman Yuliusman, Cindy Dianita
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735419896
DOIs
Publication statusPublished - 4 May 2020
Event16th International Conference on Quality in Research, QiR 2019 - 2019 International Symposium on Sustainable and Clean Energy, ISSCE 2019 - Padang, Indonesia
Duration: 22 Jul 201924 Jul 2019

Publication series

NameAIP Conference Proceedings
Volume2230
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference16th International Conference on Quality in Research, QiR 2019 - 2019 International Symposium on Sustainable and Clean Energy, ISSCE 2019
CountryIndonesia
CityPadang
Period22/07/1924/07/19

Fingerprint Dive into the research topics of 'Molecular docking analysis of podophyllotoxin derivatives in Sulawesi propolis as potent inhibitors of protein kinases'. Together they form a unique fingerprint.

Cite this