In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron

Pooja Singh; Pankaj Kumar; Tintodana Komil Jigar; Shikha Thapa; Hardeep Singh Tuli; Poonam Bansal; Moyad Shahwan; Vivek Kumar Garg; Gurpreet Kaur Bhatia

doi:10.1007/978-981-99-8476-3_33

In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron

Pooja Singh
, Pankaj Kumar
, Tintodana Komil Jigar
, Shikha Thapa
, Hardeep Singh Tuli
, Poonam Bansal
, Moyad Shahwan
, Vivek Kumar Garg
, Gurpreet Kaur Bhatia

Maharishi Markandeshwar University, Mullana
Noida International Institute of Medical Science
Siddhpur Dental College and Hospital
GNA University
Chandigarh University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The SARS-CoV-2 Omicron was classified as a pestilent in early 2022 and is familiar to be caused by the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV2 omicron). Many researchers in the research-based world are demanding to discover a way to find an amicable solution to prevent or cure this disease by using flavonoids. Numerous studies have shown that flavonoids can be very effective in viral infections. This study aimed to carry out molecular docking of Myricetin, Fisetin, and Kaempferol against the spike protein SARS-CoV-2 omicron (PDB ID: 7qo7) protein. The PyRx visual docking tool and BIOVIA discovery studio visualizer software was used to estimate ligand-receptor interactions. According to the findings of this docking investigation, certain flavonoids interact with the target spike receptor protein with a binding capacity of − 6.1 to − 7.3 kcal/mol. The present study concludes that out of selected ligands, Kaempferol showed maximum binding affinity and could be the best hinder of SARS-CoV-2 Omicron.

Original language	English
Title of host publication	Artificial Intelligence
Subtitle of host publication	Theory and Applications - Proceedings of AITA 2023
Editors	Harish Sharma, Antorweep Chakravorty, Shahid Hussain, Rajani Kumari
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	409-418
Number of pages	10
ISBN (Print)	9789819984756
DOIs	https://doi.org/10.1007/978-981-99-8476-3_33
State	Published - 2024
Event	International Conference on Artificial Intelligence: Theory and Applications, AITA 2023 - Bangalore, India Duration: 11 Aug 2023 → 12 Aug 2023

Publication series

Name	Lecture Notes in Networks and Systems
Volume	843
ISSN (Print)	2367-3370
ISSN (Electronic)	2367-3389

Conference

Conference	International Conference on Artificial Intelligence: Theory and Applications, AITA 2023
Country/Territory	India
City	Bangalore
Period	11/08/23 → 12/08/23

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Fisetin and Kaempferol
In silico
Myricetin
Omicron

Access to Document

10.1007/978-981-99-8476-3_33

Cite this

Singh, P., Kumar, P., Jigar, T. K., Thapa, S., Tuli, H. S., Bansal, P., Shahwan, M., Garg, V. K., & Bhatia, G. K. (2024). In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron. In H. Sharma, A. Chakravorty, S. Hussain, & R. Kumari (Eds.), Artificial Intelligence: Theory and Applications - Proceedings of AITA 2023 (pp. 409-418). (Lecture Notes in Networks and Systems; Vol. 843). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-981-99-8476-3_33

Singh, Pooja ; Kumar, Pankaj ; Jigar, Tintodana Komil et al. / In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron : Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron. Artificial Intelligence: Theory and Applications - Proceedings of AITA 2023. editor / Harish Sharma ; Antorweep Chakravorty ; Shahid Hussain ; Rajani Kumari. Springer Science and Business Media Deutschland GmbH, 2024. pp. 409-418 (Lecture Notes in Networks and Systems).

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title = "In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron",

abstract = "The SARS-CoV-2 Omicron was classified as a pestilent in early 2022 and is familiar to be caused by the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV2 omicron). Many researchers in the research-based world are demanding to discover a way to find an amicable solution to prevent or cure this disease by using flavonoids. Numerous studies have shown that flavonoids can be very effective in viral infections. This study aimed to carry out molecular docking of Myricetin, Fisetin, and Kaempferol against the spike protein SARS-CoV-2 omicron (PDB ID: 7qo7) protein. The PyRx visual docking tool and BIOVIA discovery studio visualizer software was used to estimate ligand-receptor interactions. According to the findings of this docking investigation, certain flavonoids interact with the target spike receptor protein with a binding capacity of − 6.1 to − 7.3 kcal/mol. The present study concludes that out of selected ligands, Kaempferol showed maximum binding affinity and could be the best hinder of SARS-CoV-2 Omicron.",

keywords = "Fisetin and Kaempferol, In silico, Myricetin, Omicron",

author = "Pooja Singh and Pankaj Kumar and Jigar, \{Tintodana Komil\} and Shikha Thapa and Tuli, \{Hardeep Singh\} and Poonam Bansal and Moyad Shahwan and Garg, \{Vivek Kumar\} and Bhatia, \{Gurpreet Kaur\}",

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year = "2024",

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language = "English",

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series = "Lecture Notes in Networks and Systems",

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Singh, P, Kumar, P, Jigar, TK, Thapa, S, Tuli, HS, Bansal, P, Shahwan, M, Garg, VK & Bhatia, GK 2024, In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron. in H Sharma, A Chakravorty, S Hussain & R Kumari (eds), Artificial Intelligence: Theory and Applications - Proceedings of AITA 2023. Lecture Notes in Networks and Systems, vol. 843, Springer Science and Business Media Deutschland GmbH, pp. 409-418, International Conference on Artificial Intelligence: Theory and Applications, AITA 2023, Bangalore, India, 11/08/23. https://doi.org/10.1007/978-981-99-8476-3_33

In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron. / Singh, Pooja; Kumar, Pankaj; Jigar, Tintodana Komil et al.
Artificial Intelligence: Theory and Applications - Proceedings of AITA 2023. ed. / Harish Sharma; Antorweep Chakravorty; Shahid Hussain; Rajani Kumari. Springer Science and Business Media Deutschland GmbH, 2024. p. 409-418 (Lecture Notes in Networks and Systems; Vol. 843).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron

T2 - International Conference on Artificial Intelligence: Theory and Applications, AITA 2023

AU - Singh, Pooja

AU - Kumar, Pankaj

AU - Jigar, Tintodana Komil

AU - Thapa, Shikha

AU - Tuli, Hardeep Singh

AU - Bansal, Poonam

AU - Shahwan, Moyad

AU - Garg, Vivek Kumar

AU - Bhatia, Gurpreet Kaur

N1 - Publisher Copyright: © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2024.

PY - 2024

Y1 - 2024

N2 - The SARS-CoV-2 Omicron was classified as a pestilent in early 2022 and is familiar to be caused by the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV2 omicron). Many researchers in the research-based world are demanding to discover a way to find an amicable solution to prevent or cure this disease by using flavonoids. Numerous studies have shown that flavonoids can be very effective in viral infections. This study aimed to carry out molecular docking of Myricetin, Fisetin, and Kaempferol against the spike protein SARS-CoV-2 omicron (PDB ID: 7qo7) protein. The PyRx visual docking tool and BIOVIA discovery studio visualizer software was used to estimate ligand-receptor interactions. According to the findings of this docking investigation, certain flavonoids interact with the target spike receptor protein with a binding capacity of − 6.1 to − 7.3 kcal/mol. The present study concludes that out of selected ligands, Kaempferol showed maximum binding affinity and could be the best hinder of SARS-CoV-2 Omicron.

AB - The SARS-CoV-2 Omicron was classified as a pestilent in early 2022 and is familiar to be caused by the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV2 omicron). Many researchers in the research-based world are demanding to discover a way to find an amicable solution to prevent or cure this disease by using flavonoids. Numerous studies have shown that flavonoids can be very effective in viral infections. This study aimed to carry out molecular docking of Myricetin, Fisetin, and Kaempferol against the spike protein SARS-CoV-2 omicron (PDB ID: 7qo7) protein. The PyRx visual docking tool and BIOVIA discovery studio visualizer software was used to estimate ligand-receptor interactions. According to the findings of this docking investigation, certain flavonoids interact with the target spike receptor protein with a binding capacity of − 6.1 to − 7.3 kcal/mol. The present study concludes that out of selected ligands, Kaempferol showed maximum binding affinity and could be the best hinder of SARS-CoV-2 Omicron.

KW - Fisetin and Kaempferol

KW - In silico

KW - Myricetin

KW - Omicron

UR - https://www.scopus.com/pages/publications/85187684907

U2 - 10.1007/978-981-99-8476-3_33

DO - 10.1007/978-981-99-8476-3_33

M3 - Conference contribution

AN - SCOPUS:85187684907

SN - 9789819984756

T3 - Lecture Notes in Networks and Systems

SP - 409

EP - 418

BT - Artificial Intelligence

A2 - Sharma, Harish

A2 - Chakravorty, Antorweep

A2 - Hussain, Shahid

A2 - Kumari, Rajani

PB - Springer Science and Business Media Deutschland GmbH

Y2 - 11 August 2023 through 12 August 2023

ER -

Singh P, Kumar P, Jigar TK, Thapa S, Tuli HS, Bansal P et al. In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron. In Sharma H, Chakravorty A, Hussain S, Kumari R, editors, Artificial Intelligence: Theory and Applications - Proceedings of AITA 2023. Springer Science and Business Media Deutschland GmbH. 2024. p. 409-418. (Lecture Notes in Networks and Systems). doi: 10.1007/978-981-99-8476-3_33

In Silico Molecular Docking Analysis of Myricetin, Fisetin, and Kaempferol Against Spike Protein SARS-CoV-2 Omicron: Opening Possibilities for the Drug Discovery Against SARS-CoV-2 Omicron

Abstract

Publication series

Conference

UN SDGs

Keywords

Access to Document

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