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INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2456-4184 | Impact factor: 8.76 | ESTD Year: 2016 Scholarly open access journals, Peer-reviewed, and Refereed Journals, Impact factor 8.76 (Calculate by google scholar and Semantic Scholar | AI-Powered Research Tool) , Multidisciplinary, Monthly, Indexing in all major database & Metadata, Citation Generator, Digital Object Identifier(DOI) |
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| Paper Title: | Virtual Screening of Flavonoids in Search of a Potential Drug Candidate for COVID-19: Applications of DFT Study and Molecular Docking |
| Authors Name: | Anamika Singh , Nikita Tiwari , Anshu Gautam , Monika Gupta |
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IJNRD_199406
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| Published Paper Id: | IJNRD2306394 |
| Published In: | Volume 8 Issue 6, June-2023 |
| DOI: | http://doi.one/10.1729/Journal.35185 |
| Abstract: | 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. |
| Keywords: | Chloroquine, DFT, electrophilicity index, Flavonoids, hydrophobic interactions, molecular docking, SARS-CoV-2. |
| Cite Article: | "Virtual Screening of Flavonoids in Search of a Potential Drug Candidate for COVID-19: Applications of DFT Study and Molecular Docking", International Journal of Novel Research and Development (www.ijnrd.org), ISSN:2456-4184, Vol.8, Issue 6, page no.d887-d909, June-2023, Available :http://www.ijnrd.org/papers/IJNRD2306394.pdf |
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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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Published Paper ID:IJNRD2306394 Registration ID: 199406 Published In: Volume 8 Issue 6, June-2023 DOI (Digital Object Identifier): http://doi.one/10.1729/Journal.35185 Page No: d887-d909 Country: LUCKNOW, Uttar Pradesh, India Research Area: Chemistry Publisher : IJ Publication Published Paper URL : https://www.ijnrd.org/viewpaperforall?paper=IJNRD2306394 Published Paper PDF: https://www.ijnrd.org/papers/IJNRD2306394 |
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ISSN: 2456-4184
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