Comprehensive Analysis of Saussurea lappa: GC-MS Profiling, In Silico Evaluation, Toxicity Prediction, and Molecular Docking for Breast Cancer Therapy

eng Oriental Scientific Publishing Company Biomedical and Pharmacology Journal 0974-6242 2025-12-30 18 4 2985 2999 10.13005/bpj/3311 68243 article Comprehensive Analysis of Saussurea lappa: GC-MS Profiling, In Silico Evaluation, Toxicity Prediction, and Molecular Docking for Breast Cancer Therapy Reehana.Shaik 1 Ishwarya Obilineni 3 Naga Venkata Chenchu Lakshmi Kollipara 2 K Ravishankar 4 Saipraneeth Tripuraneni 4 Department of Pharmaceutical Analysis, KL College of Pharmacy, Koneru Lakshmaiah Education Foundation, Vaddeswaram, Andhra Pradesh, India Department of Pharmaceutical Chemistry, KL College of Pharmacy, Koneru Lakshmaiah Education Foundation, Vaddeswaram, Andhra Pradesh, India. Department of Pharmacology, KVSR Siddhartha College of Pharmaceutical Sciences, Vijayawada, Andhra Pradesh, India Department of Pharmaceutics, KVSR Siddhartha College of Pharmaceutical Sciences, Vijayawada, Andhra Pradesh, India. The study's purpose is to conduct a thorough analysis of the Saussurea lappa root extract. The research focused on primary screening for phytochemicals followed by GC-MS analysis of both polar and non-polar extracts. A total of 34 components were found in the root extract; 1, 8-cyclopentadecadiyne was found to have the highest percentage in both extracts. The findings from SWISS target prediction, the PASS online database, and pdCSM-cancer are corroborated by the examination of structure-based biological activities, demonstrating that the anticancer capabilities of this plant root chemical are derived from structure-based drug advancements. The in-silico outcomes showed interactions involving alkyl bonds, binding affinity with EGFR kinase inhibitors, anti-proliferative proteins, and Steroid DELTA-isomerize target proteins were determined. A computational synergistic study was also performed to predict the possible drug combinations that can be administered with Saussurea lappa to treat cancer. This suggests an increased potential for developing anticancer drugs to treat breast cancer. https://biomedpharmajournal.org/vol18no4/comprehensive-analysis-of-saussurea-lappa-gc-ms-profiling-in-silico-evaluation-toxicity-prediction-and-molecular-docking-for-breast-cancer-therapy/ Anticancer activity BIOSIG online GC-MS In-silico Molecular docking Sassurea lappa SWISS target prediction