Virtual Screening of Flavonoids in Search of a Potential Drug Candidate for COVID-19: Applications of DFT Study and Molecular Docking

Virtual Screening of Flavonoids in Search of a Potential Drug Candidate for COVID-19: Applications of DFT Study and Molecular Docking

Registration ID: IJNRD_199406

Published ID: IJNRD2306394

DOI: http://doi.one/10.1729/Journal.35185

Anamika Singh , Nikita Tiwari , Anshu Gautam , Monika Gupta

Chloroquine, DFT, electrophilicity index, Flavonoids, hydrophobic interactions, molecular docking, SARS-CoV-2.

The COVID-19 pandemic brought on by SARS-CoV-2 had a significant impact on and altered the state of the planet. Here, we used computational models to assess certain Flavonoids bioactivity as SARS-CoV-2 M provirus (6LU7) inhibitors. We described the optimization of Flavonoids using B3LYP/6-311G+(d,p) level theory and density functional theory (DFT). The free energy, dipole moment, and chemical reactivity descriptors were determined using DFT simulations. The SARS-CoV-2 M provirus was subjected to molecular docking to investigate the interactions and binding affinities of every Flavonoid with that protein. To assess its binding affinity, the well-known medication Chloroquine of the SARS-CoV-2 major protease was also docked. In addition to the DFT results, docking studies suggested that the Flavonoids-Flavone (1), Flavonol (2),Isoflavone (3), Flavanone (4),Flavanonol (5), Flavan-3-ol (6),Epicatechin (7), Chalcone (8), Apigenin (9)have the lowest binding affinities and may be as effective SARS-CoV-2 inhibitors as Chloroquine. The presence of hydrogen bonds and various hydrophobic interactions between the flavonoid and the essential amino acid residues of the receptor were both suggested as explanations for the high binding affinity of flavonoids. Flavonoids have a high-lying HOMO, electrophilicity index, dipole moment and the highest chemical softness according to the DFT calculations. All of these factors could interact to varying degrees and have a significant impact on how well these Flavonoids bind to the active protein locations.

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"Virtual Screening of Flavonoids in Search of a Potential Drug Candidate for COVID-19: Applications of DFT Study and Molecular Docking", IJNRD - INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT (www.IJNRD.org), ISSN:2456-4184, Vol.8, Issue 6, page no.d887-d909, June-2023, Available :https://ijnrd.org/papers/IJNRD2306394.pdf

Volume 8 Issue 6, June-2023

Pages : d887-d909

Paper Reg. ID: IJNRD_199406

Published Paper Id: IJNRD2306394

Downloads: 000121142

Research Area: Chemistry

Country: LUCKNOW, Uttar Pradesh, India

Published Paper PDF: https://ijnrd.org/papers/IJNRD2306394.pdf

Published Paper URL: https://ijnrd.org/viewpaperforall?paper=IJNRD2306394

DOI: http://doi.one/10.1729/Journal.35185

Journal Name: INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT(IJNRD)

ISSN: 2456-4184 | IMPACT FACTOR: 8.76 Calculated By Google Scholar | ESTD YEAR: 2016

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 8.76 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

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This work is licensed under a Creative Commons Attribution 4.0 International License and The Open Definition

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