Targeting Acanthamoeba proteins interaction with flavonoids of Propolis extract by in vitro and in silico studies for promising therapeutic effects

Sama-Ae I 1 , Sangkanu S 2 , Siyadatpanah A 3 , Norouzi R 4 , Chuprom J 2 , Mitsuwan W 5 Show all authors , Surinkaew S 6 , Boonhok R 6 , Paul AK 7 , Mahboob T 2 , Abtahi NS 8 , Jimoh TO 9 , Oliveira SMR 10 , Gupta M 11 , Sin C 12 , de Lourdes Pereira M 10 , Wilairatana P 13 , Wiart C 14 , Rahmatullah M 15 , Dolma KG 16 , Nissapatorn V 2

Affiliations 

  • 1 Department of Medical Technology, School of Allied Health Sciences and Center of Excellence Research for Melioidosis and Microorganisms (CERMM), Walailak University, Nakhon Si Thammarat, Thailand
  • 2 School of Allied Health Sciences, Southeast Asia Water Team (SEA Water Team) and World Union for Herbal Drug Discovery (WUHeDD), Walailak University, Nakhon Si Thammarat, Thailand
  • 3 Department of Microbiology, School of Medicine, Infectious Diseases Research Center, Gonabad University of Medical Sciences, Gonabad, Iran
  • 4 Department of Pathobiology, Faculty of Veterinary Medicine, University of Tabriz, Tabriz, Iran
  • 5 Akkhraratchakumari Veterinary College and Research Center of Excellence in Innovation of Essential Oil, Walailak University, Nakhon Si Thammarat, Thailand
  • 6 Department of Medical Technology, School of Allied Health Sciences and Research Excellence Center for Innovation and Health Products (RECIHP), Walailak University, Nakhon Si Thammarat, Thailand
  • 7 School of Pharmacy and Pharmacology, University of Tasmania, TAS, Australia
  • 8 Department of Clinical Biochemistry, Faculty of Medicine International Campus, Shahid Sadoughi University of Medical Sciences, Yazd, Iran
  • 9 Department of Pharmacognosy and Pharmaceutical Botany, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok, Thailand
  • 10 CICECO-Aveiro Institute of Materials, University of Aveiro, Aveiro, Portugal
  • 11 Department of Pharmaceutics, Delhi Pharmaceutical Sciences and Research University, New Delhi, India
  • 12 Faculty of Pharmacy, University of Puthisastra, Phnom Penh, Cambodia
  • 13 Department of Clinical Tropical Medicine, Faculty of Tropical Medicine, Mahidol University, Bangkok, Thailand
  • 14 Institute for Tropical Biology & Conservation, University Malaysia Sabah, Sabah, Malaysia
  • 15 Department of Biotechnology & Genetic Engineering, University of Development Alternative, Dhaka, Bangladesh
  • 16 Department of Microbiology, Sikkim Manipal Institute of Medical Sciences, Sikkim Manipal University, Sikkim, India
F1000Res, 2022;11:1274.
PMID: 36936052 DOI: 10.12688/f1000research.126227.1

Abstract

Background : Propolis is a natural resinous mixture produced by bees. It provides beneficial effects on human health in the treatment/management of many diseases. The present study was performed to demonstrate the anti- Acanthamoeba activity of ethanolic extracts of Propolis samples from Iran. The interactions of the compounds and essential proteins of Acanthamoeba were also visualized through docking simulation. Methods: The minimal inhibitory concentrations (MICs) of Propolis extract against Acanthamoeba trophozoites and cysts was determined in vitro. In addition, two-fold dilutions of each of the agents were tested for encystment, excystment and adhesion inhibitions. Three major compounds of Propolis extract such as chrysin, tectochrysin and pinocembrin have been selected in molecular docking approach to predict the compounds that might be responsible for encystment, excystment and adhesion inhibitions of A. castellanii. Furthermore, to confirm the docking results, molecular dynamics (MD) simulations were also carried out for the most promising two ligand-pocket complexes from docking studies. Results : The minimal inhibitory concentrations (MICs) 62.5 and 125 µg/mL of the most active Propolis extract were assessed in trophozoites stage of Acanthamoeba castellanii ATCC30010 and ATCC50739, respectively. At concentrations lower than their MICs values (1/16 MIC), Propolis extract revealed inhibition of encystation. However, at 1/2 MIC, it showed a potential inhibition of excystation and anti-adhesion. The molecular docking and dynamic simulation revealed the potential capability of Pinocembrin to form hydrogen bonds with A. castellanii Sir2 family protein (AcSir2), an encystation protein of high relevance for this process in Acanthamoeba. Conclusions : The results obtained provided a candidate for the development of therapeutic drugs against Acanthamoeba infection. In vivo experiments and clinical trials are necessary to support this claim.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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