title: Designing and screening of universal drug from neem (Azadirachta indica) and standard drug chemicals against influenza virus nucleoprotein.
abstract: BACKGROUND
  Different strains of influenza virus are affecting a large number of people worldwide. Many synthetic antiviral medicines are available for influenza virus in the market. But still there is a need for the development of universal drugs against these strains of influenza virus.
  
  
  METHODS
  For this purpose conserved residues within the influenza virus nucleoprotein have been retrieved. The drugs, previously known to have antiviral properties, were screened to identify the best candidate universal drug against Influenza virus strains. Compounds from leaf extracts of neem, were also screened to identify the natural drugs without side effects.
  
  
  RESULTS
  Molecular docking identified three potential compounds (Nimbaflavone, Rutin, and Hyperoside) having perfect binding with reported conserved residues (ASP302, SER50) of influenza virus nucleoprotein that is involved in the binding of drugs. Further analysis showed Hyperoside as a universal drug against various influenza strains. Some chemical drugs were also evaluated through screening against nucleoprotein. The results showed six drugs (OMS, CBX, LGH, Naproxen, BMS-883559, and BMS-885838) which were interacting with same conserved residues (ASP302, TYR52, SER50, GLY288, SER376, and ARG99) as were found in the case of neem phytochemicals. Hyperoside from neem leaf extract along with drugs LGH, Naproxen, BMS-885838, and BMS-883559 showed best interactions with conserved residues of nucleoprotein.
  
  
  CONCLUSIONS
  The compound Hyperoside from neem leaf extract along with drugs LGH, Naproxen, BMS-885838, and BMS-883559 showed best interactions with conserved residues of nucleoprotein. So these compounds have been identified for their potential against influenza strains to be utilized as a universal drug.
authors.affiliation: Center of Excellence in Molecular Biology (CEMB), University of the Punjab, West Canal Road, 53700, Lahore, Pakistan.
authors.forename: Aftab
authors.initials: A
authors.lastname: Ahmad
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), Allama Iqbal Road, 38000, Faisalabad, Pakistan. rizwan@gcuf.edu.pk.
authors.forename: Muhammad Rizwan
authors.initials: MR
authors.lastname: Javed
authors.affiliation: Center of Excellence in Molecular Biology (CEMB), University of the Punjab, West Canal Road, 53700, Lahore, Pakistan. qayyumabdul77@yahoo.com.
authors.forename: Abdul Qayyum
authors.initials: AQ
authors.lastname: Rao
authors.affiliation: Center of Excellence in Molecular Biology (CEMB), University of the Punjab, West Canal Road, 53700, Lahore, Pakistan.
authors.forename: Tayyab
authors.initials: T
authors.lastname: Husnain
mesh_terms: D000595:Amino Acid Sequence; D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D031601:Azadirachta / Q000737:chemistry*; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D009980:Influenza A virus / Q000737:chemistry / Q000187:drug effects* / Q000235:genetics / Q000378:metabolism; D007251:Influenza, Human / Q000821:virology*; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D019590:Nucleocapsid Proteins; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology*; D016601:RNA-Binding Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D016415:Sequence Alignment; D014758:Viral Core Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000235:genetics / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; C048842:NP protein, Influenza A virus; D019590:Nucleocapsid Proteins; D010936:Plant Extracts; D016601:RNA-Binding Proteins; D014758:Viral Core Proteins
keywords: Influenza virus; Molecular docking; Neem leaf extract; Nucleoprotein; Universal drug