Your browser doesn't support javascript.
loading
Ellagic Acid as a Potential Inhibitor against the Nonstructural Protein NS3 Helicase of Zika Virus: A Molecular Modelling Study.
Kullappan, Malathi; Benedict, Balakrishnan Anna; Rajajagadeesan, Anusha; Baskaran, Padmasini; Periadurai, Nanthini Devi; Ambrose, Jenifer Mallavarpu; Gandhamaneni, Sri Harshini; Nakkella, Aruna Kumari; Agarwal, Alok; Veeraraghavan, Vishnu Priya; Surapaneni, Krishna Mohan.
Afiliación
  • Kullappan M; Department of Research, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai 600 123, India.
  • Benedict BA; Department of Chemistry, Panimalar Institute of Technology, Poonamallee, Chennai, 600 123 Tamil Nadu, India.
  • Rajajagadeesan A; Department of Biochemistry, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai 600 123, India.
  • Baskaran P; Department of Emergency Medicine, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Chennai, 600 123 Tamil Nadu, India.
  • Periadurai ND; Departments of Microbiology and Molecular Virology, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai 600 123, India.
  • Ambrose JM; Department of Research, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai 600 123, India.
  • Gandhamaneni SH; Department of General Medicine, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Chennai, 600 123 Tamil Nadu, India.
  • Nakkella AK; Department of Engineering Chemistry, Dr. B R Ambedkar University, Etcherla, Srikakulam, 532 410 Andhra Pradesh, India.
  • Agarwal A; Department of Chemistry, Chinmaya Degree College, BHEL, Haridwar, 249403 Uttarakhand, India.
  • Veeraraghavan VP; Department of Biochemistry, Saveetha Dental College, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, Chennai, Tamil Nadu, India.
  • Surapaneni KM; Departments of Biochemistry, Molecular Virology, Research, Clinical Skills & Simulation, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai, 600 123 Tamil Nadu, India.
Biomed Res Int ; 2022: 2044577, 2022.
Article en En | MEDLINE | ID: mdl-36046457
Zika virus is a member of the Flaviviridae family and genus Flavivirus, which has a phylogenetic relationship with spondweni virus. It spreads to humans through a mosquito bite. To identify potential inhibitors for the Zika virus with biosafety, we selected natural antiviral compounds isolated from plant sources and screened against NS3 helicase of the Zika virus. The enzymatic activity of the NS3 helicase is associated with the C-terminal region and is concerned with RNA synthesis and genome replication. It serves as a crucial target for the Zika virus. We carried out molecular docking for the target NS3 helicase against the selected 25 phytochemicals using AutoDock Vina software. Among the 25 plant compounds, we identified NS3 helicase-ellagic acid (-9.9 kcal/mol), NS3 helicase-hypericin (-9.8 kcal/mol), and NS3 helicase-pentagalloylglucose (-9.5 kcal/mol) as the best binding affinity compounds based on their binding energies. To understand the stability of these complexes, molecular dynamic simulations were executed and the trajectory analysis exposed that the NS3 helicase-ellagic acid complex possesses greater stability than the other two complexes such as NS3 helicase-hypericin and NS3 helicase-pentagalloylglucose. The ADMET property prediction of these compounds resulted in nontoxicity and noncarcinogenicity.
Asunto(s)
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Flavivirus / Virus Zika / Infección por el Virus Zika Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: Biomed Res Int Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Flavivirus / Virus Zika / Infección por el Virus Zika Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: Biomed Res Int Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación: Estados Unidos