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

0576231 - ÚEB 2024 RIV US eng J - Článek v odborném periodiku
Nath, R. - Baishya, D. - Nath, D. - Nahar, Lutfun - Sarker, S. D. - Choudhury, M. D. - Talukdar, A. D.
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. Roč. 34, č. 7 (2023), s. 855-868. ISSN 0958-0344. E-ISSN 1099-1565
Grant CEP: GA ČR(CZ) GA23-05389S
Institucionální podpora: RVO:61389030
Klíčová slova: Azadirachta indica * molecular docking * network pharmacology * non-small cell lung cancer * phytocompounds
Obor OECD: Biochemistry and molecular biology
Impakt faktor: 3.3, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1002/pca.3254

Introduction: Azadirachta indica A. Juss. is a well-known medicinal plant that has been used traditionally to cure various ailments in every corner of the globe. There are many in vitro and in vivo experimental evidences in connection with the bioactivity of the extracts of this plant. Lung cancer is the deadliest form of cancer and contributes to the most cancer related deaths. The mode of action of anticancer components of this plant is still to be established explicitly. 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.
Trvalý link: https://hdl.handle.net/11104/0345803