Nath, R, Baishya, S, Nath, D, Nahar, L, Sarker, SD, Choudhury, MD and Talukdar, AD (2023) Identifying druggable targets from active constituents of Azadirachta indica A. Juss. for non-small cell lung cancer using network pharmacology and validation through molecular docking. Phytochemical analysis : PCA. ISSN 0958-0344

Text Identifying druggable targets from active constituents of Azadirachta indica A. Juss. for non-small cell lung cancer.pdf - Accepted Version Restricted to Repository staff only until 19 June 2024. Download (1MB)

Abstract

Objective: The objective of this study is to identify druggable targets of active constituents of A. indica A. Juss. for non-small cell lung cancer (NSCLC) using network pharmacology and validation of activity through molecular docking analysis.
Methodology: Targets of all the active phytochemicals from A. indica were predicted and genes related to NSCLC were retrieved. A protein–protein interaction (PPI) network of the overlapping genes were prepared. Various databases and servers were employed to analyse the disease pathway enrichment analysis of the clustered genes. Validation of the gene/protein activity was achieved by performing molecular docking, and ADMET profiling of selected phytocompounds was performed.
Result: Gene networking revealed three key target genes as EGFR, BRAF and PIK3CA against NSCLC by the active components of A. indica. Molecular docking and ADMET analysis further validated that desacetylnimbin, nimbandiol, nimbin, nimbinene, nimbolide, salannin and vepinin are the best suited anti- NSCLC among all the phytocompounds present in this plant.
Conclusion: The present study has provided a better understanding of the pharmacological effects of active components from A. indica and its potential therapeutic effect on NSCLC.

Item Type:	Article
Additional Information:	This is the peer reviewed version of the following article: Nath, R, Baishya, S, Nath, D, et al. Identifying druggable targets from active constituents of Azadirachta indica A. Juss. for non-small cell lung cancer using network pharmacology and validation through molecular docking. Phytochemical Analysis. 2023; 1- 14. doi:10.1002/pca.3254 which has been published in final form at https://doi.org/10.1002/pca.3254 This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.
Uncontrolled Keywords:	Azadirachta indica; molecular docking; network pharmacology; non-small cell lung cancer; phytocompounds; 03 Chemical Sciences; 06 Biological Sciences; 11 Medical and Health Sciences; Analytical Chemistry
Subjects:	R Medicine > RM Therapeutics. Pharmacology
Divisions:	Pharmacy & Biomolecular Sciences
Publisher:	Wiley
SWORD Depositor:	A Symplectic
Date Deposited:	26 Jun 2023 09:15
Last Modified:	26 Jun 2023 09:15
DOI or ID number:	10.1002/pca.3254
URI:	https://researchonline.ljmu.ac.uk/id/eprint/20040

View Item