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.

Published Paper   E-Certificate

Anamika Singh, Nikita Tiwari, Anshu Gautam, & Monika Gupta (June-2023). 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, 8(6), d887-d909. http://doi.one/10.1729/Journal.35185

Volume 8 Issue 6, June-2023

Pages : d887-d909

Paper Reg. ID: IJNRD_199406

Published Paper Id: IJNRD2306394

Downloads: 000121984

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

Crossref 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

Publisher: IJNRD (IJ Publication) Janvi Wave | IJNRD.ORG | IJNRD.COM | IJPUB.ORG

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

Call For Paper - Volume 10 | Issue 10 | October 2025

IJNRD is a Scholarly Open Access, Peer-reviewed, and Refereed Journal with a High Impact Factor of 8.76 (calculated by Google Scholar & Semantic Scholar | AI-Powered Research Tool). It is a Multidisciplinary, Monthly, Low-Cost Journal that follows UGC CARE 2025 Peer-Reviewed Journal Policy norms, Scopus journal standards, and Transparent Peer Review practices to ensure quality and credibility. IJNRD provides indexing in all major databases & metadata repositories, a citation generator, and Digital Object Identifier (DOI) for every published article with full open-access visibility.

The INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT (IJNRD) aims to advance applied, theoretical, and experimental research across diverse fields. Its goal is to promote global scientific information exchange among researchers, developers, engineers, academicians, and practitioners. IJNRD serves as a platform where educators and professionals can share research evidence, models of best practice, and innovative ideas, contributing to academic growth and industry relevance.

Indexing Coverage includes Google Scholar, SSRN, ResearcherID-Publons, Semantic Scholar (AI-Powered Research Tool), Microsoft Academic, Academia.edu, arXiv.org, ResearchGate, CiteSeerX, ResearcherID (Thomson Reuters), Mendeley, DocStoc, ISSUU, Scribd, and many more recognized academic repositories.

How to submit the paper?

Important Dates for Current issue

Paper Submission Open For: October 2025

Current Issue: Volume 10 | Issue 10 | October 2025

Impact Factor: 8.76

Last Date for Paper Submission: Till 31-Oct-2025

Notification of Review Result: Within 1-2 Days after Submitting paper.

Publication of Paper: Within 01-02 Days after Submititng documents.

Frequency: Monthly (12 issue Annually).

Journal Type: IJNRD is an International Peer-reviewed, Refereed, and Open Access Journal with Transparent Peer Review as per the new UGC CARE 2025 guidelines, offering low-cost multidisciplinary publication with Crossref DOI and global indexing.

Subject Category: Research Area

Call for Paper: More Details