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Volume 15
Issue 12
10.3390/plants15121822
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Molecular Docking of Phytochemicals Involved in Apoptotic Pathway and Their Interactions with CASP3, CASP9, and BAX in HepG2 Cell Line

by
Madiha Younas
1,
Muhammad Zubair
2,
Muhammad Yousaf Shani
3,
Samia Ahmad
4,
Iqra Arshad
3,
Wacław Jarecki
5,
Muhammad Azmat
4,
Ghulam Farid
3,
Muhammad Yasin Ashraf
3,6 and
Lanlan Zhu
1,*
1
College of Agricultural Engineering and Food Science, Shandong University of Technology, Zibo 255000, China
2
Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Faisalabad 38000, Pakistan
3
Nuclear Institute for Agriculture and Biology, College (NIAB-C), Pakistan Institutes of Engineering and Applied Science (PIEAS), Islamabad 45650, Pakistan
4
Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore 54000, Pakistan
5
Department of Crop Production, University of Rzeszow, Zelwerowicza 4, 35-601 Rzeszow, Poland
6
Department of Molecular Biology and Genetics, Faculty of Engineering and Natural Sciences, Biruni University, 34015 Istanbul, Türkiye
*
Author to whom correspondence should be addressed.
Plants 2026, 15(12), 1822; https://doi.org/10.3390/plants15121822 (registering DOI)
Submission received: 6 April 2026 / Revised: 7 June 2026 / Accepted: 9 June 2026 / Published: 12 June 2026
(This article belongs to the Special Issue Medicinal Properties and Biological Activity of Plant Extracts)
Versions Notes

Abstract

As liver cancer is a leading cause of death all over the world, there is a need to explore new therapeutic strategies. This study presents an in silico analysis of the genes Caspase3 (CASP3), Caspase9 (CASP9), and BCL-2-associated X protein (BAX) in liver cancer cells to evaluate the apoptosis profile following exposure to green-synthesized plant extract. We assessed the modulatory effects of phytochemicals on the apoptotic pathway by means of bioinformatics tools and a publicly available gene expression dataset. Our findings revealed the possible mechanistic basis of the pro-apoptotic activity observed in vitro, utilizing a structure-based molecular docking method. The biologically synthesized AgNPs at a concentration of 50 µg/mL induced an approximately 4-fold increase in the mRNA expression levels of CASP3, CASP9, and BAX compared with chemically synthesized AgNPs, as determined by qPCR. Rutin was the compound with the highest binding affinities toward all three proteins, with ΔG values of −9.3 kcal/mol (Caspase3), −9.1 kcal/mol (Caspase9), and −9.0 kcal/mol (BAX). These findings offer new insights about the molecular mechanisms that support the cytotoxicity of phytochemicals, and simultaneously highlight the potential of green nanotechnology for the development of therapeutic strategies for liver cancer.
Keywords: AgNPs; CASP3; bioactive compounds; docking AgNPs; CASP3; bioactive compounds; docking

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MDPI and ACS Style

Younas, M.; Zubair, M.; Yousaf Shani, M.; Ahmad, S.; Arshad, I.; Jarecki, W.; Azmat, M.; Farid, G.; Yasin Ashraf, M.; Zhu, L. Molecular Docking of Phytochemicals Involved in Apoptotic Pathway and Their Interactions with CASP3, CASP9, and BAX in HepG2 Cell Line. Plants 2026, 15, 1822. https://doi.org/10.3390/plants15121822

AMA Style

Younas M, Zubair M, Yousaf Shani M, Ahmad S, Arshad I, Jarecki W, Azmat M, Farid G, Yasin Ashraf M, Zhu L. Molecular Docking of Phytochemicals Involved in Apoptotic Pathway and Their Interactions with CASP3, CASP9, and BAX in HepG2 Cell Line. Plants. 2026; 15(12):1822. https://doi.org/10.3390/plants15121822

Chicago/Turabian Style

Younas, Madiha, Muhammad Zubair, Muhammad Yousaf Shani, Samia Ahmad, Iqra Arshad, Wacław Jarecki, Muhammad Azmat, Ghulam Farid, Muhammad Yasin Ashraf, and Lanlan Zhu. 2026. "Molecular Docking of Phytochemicals Involved in Apoptotic Pathway and Their Interactions with CASP3, CASP9, and BAX in HepG2 Cell Line" Plants 15, no. 12: 1822. https://doi.org/10.3390/plants15121822

APA Style

Younas, M., Zubair, M., Yousaf Shani, M., Ahmad, S., Arshad, I., Jarecki, W., Azmat, M., Farid, G., Yasin Ashraf, M., & Zhu, L. (2026). Molecular Docking of Phytochemicals Involved in Apoptotic Pathway and Their Interactions with CASP3, CASP9, and BAX in HepG2 Cell Line. Plants, 15(12), 1822. https://doi.org/10.3390/plants15121822

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