ArticleJournal of molecular modeling2012
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity.
Article in Journal of molecular modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 74 citations in OpenAlex.
- Dietary gallic acid facilitate growth performance, improve slaughter performance through enhanced intestinal function in yellow-feathered broiler.Scientific reports · 2026Article
- The discovery of subunit-selective GluN1/GluN2B NMDAR antagonist via pharmacophere-based virtual screening.Experimental biology and medicine (Maywood, N.J.) · 2023Article
- How gallic acid regulates molecular signaling: role in cancer drug resistance.Medical oncology (Northwood, London, England) · 2023Review
- Gallic acid diminishes pro-inflammatory interferon-γ- and interleukin-17-producing sub-populations in vitro in patients with psoriasis.Immunologic research · 2023Article
- A Review of Bioactive Compounds and Antioxidant Activity Properties ofMolecules (Basel, Switzerland) · 2022Review
- Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease.International journal of molecular sciences · 2022Article
- Spike protein recognizer receptor ACE2 targeted identification of potential natural antiviral drug candidates against SARS-CoV-2.International journal of biological macromolecules · 2021Article
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- Synthesis of Michael Adducts as Key Building Blocks for Potential Analgesic Drugs: In vitro, in vivo and in silico Explorations.Drug design, development and therapy · 2021Article
- Effect ofSaudi journal of biological sciences · 2020Article
- Validation Study of QSAR/DNN Models Using the Competition Datasets.Molecular informatics · 2020Article
- Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening Study.Frontiers in chemistry · 2020Article
- Impact of Gallic Acid on Gut Health: Focus on the Gut Microbiome, Immune Response, and Mechanisms of Action.Frontiers in immunology · 2020Review
- Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay.Scientific reports · 2018Article
- Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study.Scientific reports · 2018Article
- Computer-Aided Drug Design in Epigenetics.Frontiers in chemistry · 2018Review
- The Role of Semipurified Fractions Isolated fromEvidence-based complementary and alternative medicine : eCAM · 2018Article
- Gallic and ellagic acids: two natural immunomodulator compounds solve infection of macrophages by Leishmania major.Naunyn-Schmiedeberg's archives of pharmacology · 2017Article
- Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer.Drug design, development and therapy · 2017Article
- New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage.Scientific reports · 2016Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Immunomodulation refers to an alteration in the immune response due to the intrusion of foreign molecules into the body. In the present communication, QSAR and docking studies of gallic acid derivatives were performed in relation to their immunomodulatory activities. Screening through the use of a QSAR model suggested that the compounds G-4, G-7, G-9, G-10, G-12, and G-13 possess immunomodulatory activity. Activity was predicted using a statistical model developed by the forward stepwise multiple linear regression method. The correlation coefficient (r(2)) and the prediction accuracy (rCV(2)) of the QSAR model were 0.99 and 0.96, respectively. The QSAR study indicated that chemical descriptors-dipole moment, steric energy, amide group count, λ(max) (UV-visible) and molar refractivity-are well correlated with activity, while decreases in the dipole moment, steric energy, and molar refractivity were negatively correlated. A molecular docking study showed that the compounds had high binding affinities for the INFα-2, IL-6, and IL-4 receptors. Binding site residues formed H-bonds with the designed gallic acid derivatives G-3, G-4, G-5, G-6, G-7, and G-10. Moreover, based on screening for oral bioavailability, in silico ADME, and toxicity risk assessment, we concluded that compound G-7 exhibits marked immunomodulatory activity, comparable to levamisole.
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