ArticleMolecules (Basel, Switzerland)2017
In silico Study of the Pharmacologic Properties and Cytotoxicity Pathways in Cancer Cells of Various Indolylquinone Analogues of Perezone.
Article in Molecules (Basel, Switzerland), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Quantum Theoretical, Chemo-Computational, and Comparative Molecular Coupling Studies of Two Enantiomeric Naphthoquinones, Alkannin and Shikonin, and Their Corresponding Indole Derivatives.Molecules (Basel, Switzerland) · 2026Article
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- Monothiooxalamide-Benzothiazole Hybrids: Predictive Docking on HDAC6, Synthesis, Molecular Structure, and Antiproliferative Activity on Breast Cancer Cells.International journal of molecular sciences · 2025Article
- Exploring the Mechanism of Shen Qi Gui Oral Liquid against Chemotherapy- Induced Myelosuppression in Cancer Patients Based on Network Pharmacology and Molecular Docking.Combinatorial chemistry & high throughput screening · 2025Article
- Therapeutic Targets and Immune Mechanisms of Yinghuang Decoction in Sepsis: Integrating Network Pharmacology, Molecular Docking, and Pharmacokinetic Approaches.International journal of general medicine · 2025Article
- Theoretical-Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates.Pharmaceuticals (Basel, Switzerland) · 2024Article
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- Synthesis, Cytotoxic Activity and In Silico Study of Novel Dihydropyridine Carboxylic Acids Derivatives.International journal of molecular sciences · 2023Article
- In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration.International journal of molecular sciences · 2023Article
- Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms.Journal of biomolecular structure & dynamics · 2021Article
- Cooperative Recognition of NiACS omega · 2021Article
- Article
- A DFT Study of the Geometrical, Spectroscopical and Reactivity Properties of Diindolylmethane-Phenylboronic Acid Hybrids.Molecules (Basel, Switzerland) · 2017Article
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Authors and funding
6 authors.
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Abstract
Several indolylquinone analogues of perezone, a natural sesquiterpene quinone, were characterized in this work by theoretical methods. In addition, some physicochemical, toxicological and metabolic properties were predicted using bioinformatics software. The predicted physicochemical properties are in agreement with the solubility and cLogP values, the penetration across the cell membrane, and absorption values, as well as with a possible apoptosis-activated mechanism of cytotoxic action. The toxicological predictions suggest no mutagenic, tumorigenic or reproductive effects of the four target molecules. Complementarily, the results of a performed docking study show high scoring values and hydrogen bonding values in agreement with the cytotoxicity IC
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