Identification of Potential drug targets against lung cancer from Hamamelis virginiana using high performance computational techniques
Abstract
This in-depth investigation employs network pharmacology and molecular docking methodologies to analyse various phytocompounds extracted from the hamamelis plant, with a specific focus on uncovering potential drug targets relevant to lung cancer treatment. The primary aim is to pinpoint therapeutic targets that could be utilized in combating this malignancy. The study leverages established databases, notably IMPPAT and PubChem, to systematically screen nine distinct phytoconstituents, assessing them against critical criteria for drug-likeness and bioavailability, vital indicators of their therapeutic viability. Through this rigorous screening, essential protein targets linked to lung cancer were identified and ranked based on their corresponding scores reflecting their significance in the context of the disease. The proteins EGFR emerged as particularly noteworthy due to their high association scores, underlining their potential as crucial targets in lung cancer therapeutics. Following this phase, molecular docking experiments were performed, accompanied by dynamic simulations of the chosen ligands. The results highlighted strong binding affinities and illustrated the stability of the resultant protein-ligand complexes over extensive simulated time frames, extending up to 100 nanoseconds. These findings substantiate the therapeutic promise of the identified compounds within lung cancer treatment paradigms. Moreover, calculations of binding free energy, reinforced the beneficial interactions and electronic stability of certain compounds, notably cianidanol. This integrative and nuanced approach adeptly underscores the most promising bioactive constituents derived from Hamamelis, suggesting their significant potential in the future development of targeted therapies for lung cancer.
Keywords
Citation Information
@article{sonamkundral2026,
title={Identification of Potential drug targets against lung cancer from Hamamelis virginiana using high performance computational techniques},
author={Sonam Kundral and Puneet Kumar and Vikram Sharma and Sangh Partap},
journal={In Silico Pharmacology},
year={2026},
doi={https://doi.org/10.21203/rs.3.rs-9341649/v1}
}
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