ArticleSaudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society2024
Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents.
Article in Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- Mechanistic Insights into Moxifloxacin HCl Permeability from Nitrocellulose-Based In Situ Gels via Confocal Imaging and DFT Modeling.AAPS PharmSciTech · 2026Article
- AI fragmentation-based optimization of Sorafenib derivatives targeting VEGFR2 for angiogenesis-related pathologies: a structure-based in-silico study.Scientific reports · 2026Article
- Integrative molecular simulations reveal NeuroAid II mechanisms in ischemic stroke through network pharmacology, molecular dynamics, and pharmacophore modeling.Scientific reports · 2026Article
- Girdin silencing enhances mebendazole-mediated anticancer activity: a combinatorial therapeutic strategy for ovarian cancer.Medical oncology (Northwood, London, England) · 2025Article
- Exploring Cadaba fruticosa bioactive compounds for oral cancer an in silico and in vitro approach.Scientific reports · 2025Article
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- Isoniazid-rhodanine molecular hybrids: design, synthesis, antimycobacterial activity and computational validation.RSC advances · 2025Article
- Thiazole derivatives in cancer therapy: mechanistic insights, bioactivity, and future perspective.Future medicinal chemistry · 2025Review
- Comprehensive analysis of3 Biotech · 2025Article
- Article
- Synthesis, Anticancer Activity, and Molecular Docking of New 1,2,3-Triazole Linked Tetrahydrocurcumin Derivatives.Molecules (Basel, Switzerland) · 2024Article
- Novel isatin-triazole based thiosemicarbazones as potential anticancer agents: synthesis, DFT and molecular docking studies.RSC advances · 2024Article
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10 authors.
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Abstract
The present study utilized molecular docking and density functional theory (DFT) approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties to investigate the binding interactions, reactivity, stability, and drug-likeness of curcumin (1), tetrahydrocurcumin (2), and tetrahydrocurcumin derivatives (3-6) as potential anti-cancer agents. MGL (Molecular Graphic Laboratory) and Discovery Studio Visualizer (DSV) software employed for docking studies. Pharmacokinetic and pharmacodynamic (ADME-Tox) analyses were conducted using SwissADME and pKCSM web servers. Total Electron Density (TED) measurements identified molecular adsorption sites, considering various factors, including quantum chemical characteristics, to assess compound effectiveness using DFT method implanted in the Gaussian software. The binding energy (Eb) from docking simulations was used to evaluate inhibitory potential. ADMET analysis suggested favorable oral bioavailability and pharmacokinetics for all studied substances, excluding compound 4. DFT and docking investigations highlighted compounds 1, 2, and 6 as optimal scaffolds for drug design based on in silico screening tests.
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