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Title:
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity | Journal of Molecular Modeling
Description:
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 (rCV2) 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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Keywords {🔍}

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Topics {✒️}

β-hydroxy-β-arylpropanoic acids month download article/chapter gsk-3β inhibitors based vitro antibody-producing assay comfa/q2-grs approach knowledge-based scoring function chemical descriptors—dipole moment toxicity risk assessment gallic acid derivatives related subjects silico adme prediction article yadav author information authors structural biology department molecular modeling aims privacy choices/manage cookies full article pdf molecular modeling studies kumar jk yadav dk silico adme toxicity assessment feroz khan check access instant access gallic acid high binding affinities lps-binding proteins exhibits antiapoptotic potential european economic area plant growth promoter blood–brain barrier molecular docking bcl-2 independent mechanism cd14-dependent mechanism normal human lymphocytes fast scoring function anti-inflammatory activity predicting drug penetration antifungal drug amphotericin immune response due amide group count c-glycosylfavone derivatives traditional chinese medicine protein-ligand interactions dimensional qsar study 4′-o-demethylepipodophyllotoxin analogs protein–ligand interactions immobilized artificial membranes fibroblast growth factor

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      headline:Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity
      description: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 (rCV2) 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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         Characterization and Evaluation of Materials
         Theoretical and Computational Chemistry
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