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Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19).
Rakshit, Gourav; Dagur, Pankaj; Satpathy, Swaha; Patra, Arjun; Jain, Alok; Ghosh, Manik.
  • Rakshit G; Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Ranchi, Jharkhand, India.
  • Dagur P; Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Ranchi, Jharkhand, India.
  • Satpathy S; Department of Biotechnology and Bioinformatics, Sambalpur University, Sambalpur, Odisha, India.
  • Patra A; Department of Pharmacy, Guru Ghasidas University, Bilaspur, Chhattisgarh, India.
  • Jain A; Department of Bio-Engineering, Birla Institute of Technology, Ranchi, Jharkhand, India.
  • Ghosh M; Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Ranchi, Jharkhand, India.
J Biomol Struct Dyn ; 40(15): 6989-7001, 2022 09.
Article in English | MEDLINE | ID: covidwho-1121008
ABSTRACT
Since time immemorial natural products have been a great source of medicine to mankind. The anti-viral activities from several ayurvedic herbal medicines (in the form of crude extract or fraction or isolated compounds) have been established but their effectiveness against coronavirus still needs to be explored. They can provide a rich resource of anti-SARS-CoV-2 drug candidates. In this paper, in-silico techniques have been used to identify the potential lead molecules against SARS-CoV-2. A list of flavonoids having anti-viral activity was prepared and evaluated against the selected target. Rhoifolin, 5,7-dimethoxyflavanone-4'-O-ß-d-glucopyranoside, baicalin, astragalin, luteolin, and kaempferol showed good binding affinity and thus these could be promising compounds. In-silico screening such as ADMET prediction has been performed which predicted that the selected flavonoids have good pharmacokinetics and pharmacodynamics properties. Molecular dynamics simulation studies and MM-PBSA binding free energy calculations showed luteolin to be a more effective candidate against viral protein Mpro. The novelty of the approach mainly rests in the identification of potent anti-viral natural molecules from natural products flavonoid group of molecules to be effective against the latest coronavirus infection.Communicated by Ramaswamy H. Sarma.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Biological Products / COVID-19 Drug Treatment Type of study: Experimental Studies / Prognostic study Topics: Traditional medicine Limits: Humans Language: English Journal: J Biomol Struct Dyn Year: 2022 Document Type: Article Affiliation country: 07391102.2021.1892529

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Biological Products / COVID-19 Drug Treatment Type of study: Experimental Studies / Prognostic study Topics: Traditional medicine Limits: Humans Language: English Journal: J Biomol Struct Dyn Year: 2022 Document Type: Article Affiliation country: 07391102.2021.1892529