Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics-Reference-Cited by-同舟云学术

Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics

Published:2022 Issue:20 Volume:46 Page:9735-9744
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Sepay Nayim¹^ORCID,Mondal Rina²,Al-Muhanna Muhanna K.³,Saha Debajyoti⁴^ORCID

Affiliation:

1. Department of Chemistry, Lady Brabourne College, Kolkata, 700017, India

2. Department of Chemistry, Uluberia College, Howrah, West Bengal, 711 315, India

3. Material Science Research Institute, King Abdulaziz City for Science and Technology (KACST), Riyadh, 11442, Saudi Arabia

4. Department of Chemistry, Krishnagar Govt College, Krishnagar, West Bengal, 74110, India

Abstract

The quantum mechanical descriptors from DFT, molecular docking, molecular dynamics, and NCIplot methodology have been utilized to find a potential anti-EGFR flavonoid.

Funder

Science and Engineering Research Board

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/NJ/D2NJ00389A

Reference52 articles.

1. EGFR inhibition in the treatment of non-small cell lung cancer

2. Biology of Interactions: Antiepidermal Growth Factor Receptor Agents

3. Targeting chemokines/chemokine receptors: a promising strategy for enhancing the immunotherapy of pancreatic ductal adenocarcinoma

4. Global view of human protein glycosylation pathways and functions

5. COVID-19: immunopathogenesis and Immunotherapeutics

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