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nCOV-19 peptides mass fingerprinting identification, binding, and blocking of inhibitors flavonoids and anthraquinone of Moringa oleifera and hydroxychloroquine.
Hamza, Muhammad; Ali, Ashaq; Khan, Suliman; Ahmed, Saeed; Attique, Zarlish; Ur Rehman, Saad; Khan, Ayesha; Ali, Hussain; Rizwan, Muhammad; Munir, Anum; Khan, Arshad Mehmood; Siddique, Faiza; Mehmood, Azhar; Nouroz, Faisal; Khan, Sajid.
  • Hamza M; The Department of Cerebrovascular Diseases, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, China.
  • Ali A; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Khan S; Wuhan Institute of Virology, Chinese Academy of Sciences, Wuhan, People's Republic of China.
  • Ahmed S; University of Chinese Academy of Sciences, Beijing, China.
  • Attique Z; The Department of Cerebrovascular Diseases, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, China.
  • Ur Rehman S; Huazhong Agricultural University, Wuhan, Hubei, People's Republic of China.
  • Khan A; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Ali H; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Rizwan M; Department of Biotechnology, COMSATS Abbottabad, Abbottabad, KPK, Pakistan.
  • Munir A; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Khan AM; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Siddique F; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Mehmood A; Department of Chemistry, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Nouroz F; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
  • Khan S; Department of Bioinformatics, Govt. Postgraduate College Mandian Abbottabad, Abbottabad, KPK, Pakistan.
J Biomol Struct Dyn ; 39(11): 4089-4099, 2021 07.
Article in English | MEDLINE | ID: covidwho-610639
ABSTRACT
An rare pandemic of viral pneumonia occurs in December 2019 in Wuhan, China, which is now recognized internationally as Corona Virus Disease 2019 (COVID-19), the etiological agent classified as Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2). According to the World Health Organization (WHO), it has so far expanded to more than 213 countries/territories worldwide. Our study aims to find the viral peptides of SARS-COV-2 by peptide mass fingerprinting (PMF) in order to predict its novel structure and find an inhibitor for each viral peptide. For this reason, we calculated the mass of amino acid sequences translated from the SARS-CoV2 whole genome and identify the peptides that may be a target for inhibition. Molecular peptide docking with Moringa oleifera, phytochemicals (aqueous and ethanolic) leaf extracts of flavonoids (3.56 ± 0.03), (3.83 ± 0.02), anthraquinone (11.68 ± 0.04), (10.86 ± 0.06) and hydroxychloroquine present therapy of COVID-19 in Pakistan for comparative study. Results indicate that 15 peptides of SARS-CoV2 have been identified from PMF, which is then used as a selective inhibitor. The maximum energy obtained from AutoDock Vina for hydroxychloroquine is -5.1 kcal/mol, kaempferol (flavonoid) is -6.2 kcal/mol, and for anthraquinone -6 kcal/mol. Visualization of docking complex, important effects are observed regarding the binding of peptides to drug compounds. In conclusion, it is proposed that these compounds are effective antiviral agents against COVID-19 and can be used in clinical trials.Communicated by Ramaswamy H. Sarma.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Moringa oleifera / COVID-19 Drug Treatment Type of study: Etiology study / Prognostic study Limits: Humans Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2020.1778534

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Moringa oleifera / COVID-19 Drug Treatment Type of study: Etiology study / Prognostic study Limits: Humans Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2020.1778534