ArticleApplied biochemistry and biotechnology2022
GC-MS Analysis, Molecular Docking and Pharmacokinetic Properties of Phytocompounds from Solanum torvum Unripe Fruits and Its Effect on Breast Cancer Target Protein.
Article in Applied biochemistry and biotechnology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 14 papers.
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14 citing papers in PubMed.
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- Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC-MS analysis, and in-silico molecular docking.Scientific reports · 2025Article
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- GC-MS analysis, molecular docking, and apoptotic-based cytotoxic effect of Caladium lindenii Madison extracts toward the HeLa cervical cancer cell line.Scientific reports · 2024Article
- Identification of the potential phytocompounds fromIn silico pharmacology · 2024Article
- In Silico Molecular Docking Approach of Melanin Against Melanoma Causing MITF Proteins and Anticancer, Oxidation-Reduction, Photoprotection, and Drug-Binding Affinity Properties of Extracted Melanin from Streptomyces sp. strain MR28.Applied biochemistry and biotechnology · 2023Article
- Characterization of Bioactive Compounds and Novel Proteins Derived from Promising SourceMolecules (Basel, Switzerland) · 2023Article
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- Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil ofMolecules (Basel, Switzerland) · 2022Article
- Heliotropium ramosissimum metabolic profiling, in silico and in vitro evaluation with potent selective cytotoxicity against colorectal carcinoma.Scientific reports · 2022Article
Corrections and comments
- Erratum issued
Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
This study was designed to identify phytocompounds from the aqueous extract of Solanum torvum unripe fruits using GC-MS analysis against breast cancer. For this, the identified phytocompounds were subjected to perform molecular docking studies to find the effects on breast cancer target protein. Pharmacokinetic properties were also tested for the identified phytocompounds to evaluate the ADMET properties. Molecular docking studies were done using docking software PyRx, and pharmacokinetic properties of phytocompounds were evaluated using SwissADME. From the results, ten best compounds were identified from GC-MS analysis against breast cancer target protein. Of which, three compounds showed very good binding affinity with breast cancer target protein. They are ergost-25-ene-3,6-dione,5,12-dihydroxy-,(5.alpha.,12.beta.) (- 7.3 kcal/mol), aspidospermidin-17-ol,1-acetyl-16-methoxy (- 6.7 kcal/mol) and 2-(3,4-dichlorophenyl)-4-[[2-[1-methyl-2-pyrrolidinyl]ethyl amino]-6-[trichloromethyl]-s-triazine (- 6.7 kcal/mol). Further, docking study was performed for the synthetic drug doxorubicin to compare the efficiency of phytocompounds. The binding affinity of ergost-25-ene-3,6-dione,5,12-dihydroxy-,(5.alpha.,12.beta.) is higher than the synthetic drug doxorubicin (- 7.2 kcal/mol), and the binding affinity of other compounds is also very near to the drug. Hence, the present study concludes that the phytocompounds from the aqueous extract of Solanum torvum unripe fruits have the potential ability to treat breast cancer.
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