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  3. Antiviral activity of astragaloside II, astragaloside III and astragaloside IV compounds against dengue virus: Computational docking and in vitro studies

Antiviral activity of astragaloside II, astragaloside III and astragaloside IV compounds against dengue virus: Computational docking and in vitro studies

  • Microb Pathog. 2021 Mar:152:104563. doi: 10.1016/j.micpath.2020.104563.
Purushothaman Indu 1,  Narasingam Arunagirinathan 2,  Marimuthu Ragavan Rameshkumar 3,  Kodhandan Sangeetha 4,  Angamuthu Divyadarshini 5,  Swaminathan Rajarajan 6
Affiliations

Affiliations

  • 1 Department of Microbiology and Biotechnology, Presidency College (Autonomous), Affiliated to University of Madras, Chennai, Tamil Nadu, India; Bioinformatics Infrastructure Facility (BIF) Centre, Presidency College (Autonomous), Affiliated to University of Madras, Chennai, Tamil Nadu, India.
  • 2 Department of Microbiology and Biotechnology, Presidency College (Autonomous), Affiliated to University of Madras, Chennai, Tamil Nadu, India; Central Research Laboratory, Meenakshi Academy of Higher Education and Research (Deemed to Be University), Chennai, Tamil Nadu, India. Electronic address: n_arunagiri@yahoo.co.in.
  • 3 Department of Microbiology and Biotechnology, Presidency College (Autonomous), Affiliated to University of Madras, Chennai, Tamil Nadu, India; Laboratory Division, ICMR-National Institute of Epidemiology, Chennai, Tamil Nadu, India.
  • 4 Department of Microbiology and Biotechnology, Presidency College (Autonomous), Affiliated to University of Madras, Chennai, Tamil Nadu, India; Bharath Institute of Higher Education and Research, Chennai, Tamil Nadu, India.
  • 5 Department of Microbiology and Biotechnology, Presidency College (Autonomous), Affiliated to University of Madras, Chennai, Tamil Nadu, India.
  • 6 Centre for Drug Design, Discovery and Development, SRM University, Delhi-NCR, Sonepat, India.
PMID: 33098932 DOI: 10.1016/j.micpath.2020.104563
Abstract

This study was aimed to identify the phytocompounds possessing anti-dengue virus activity using in silico and in vitro approaches. A total of 7000 phytocompounds were virtually screened against protein targets (envelope, NS2b/NS3, and NS5) of Dengue Virus using iGEMDOCK and individually docked using Maestro 10.7 module of Schrödinger software. In vitro cytotoxicity and Antiviral studies were performed using vero cell line. Finally, three phytocompounds namely astragaloside II, astragaloside III, and astragaloside IV were screened based on their highest binding energy values against protein targets. Astragaloside III exhibited the highest interaction energy value of -8.718 kcal/mol and -8.447 kcal/mol against envelope, and NS2b/NS3 targets, respectively. Astragaloside IV exhibited -7.244 kcal/mol against SAM site, and -9.179 kcal/mol against RNA cap site of NS5 targets. In silico ADMET analysis revealed that astragaloside II, III, and IV were non-mutagenic and non-carcinogenic in nature and these compounds were also non-toxic to vero cells upto 1000 μg/mL. Against Dengue Virus serotype 3, astragaloside II exhibited substantial Antiviral activity at the concentration of 1.56 μg/mL followed by astragaloside III at 6.25 μg/mL and astragaloside IV at 12.5 μg/mL. Also, against dengue serotype 1, astragaloside II showed the maximum Antiviral activity at 1.56 μg/mL followed by astragaloside III and IV at 3.125 μg/mL. This study concludes that astragaloside II, III, and IV compounds had potential in vitro anti-dengue virus activity.

Keywords

Antiviral activity; Astragaloside II; Dengue virus; Docking; Schrödinger; iGEMDOCK.

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