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The MANORAA platform uses structure-based approaches to provide information on drug design originally derived from mapping tens of thousands of amino acids on a grid. In-depth analyses of the pockets, frequently occurring atoms, influential distances, and active-site boundaries are used for the analysis of active sites. The algorithms derived provide model equations that can predict whether changes in distances, such as contraction or expansion, will result in improved binding affinity. The algorithm is confirmed using kinetic studies of dihydrofolate reductase (DHFR), together with two DHFR-TS crystal structures. Empirical analyses of 881 crystal structures involving 180 ligands are used to interpret protein-ligand binding affinities. MANORAA links to major biological databases for web-based analysis of drug design. The frequency of atoms inside the main protease structures, including those from SARS-CoV-2, shows how the rigid part of the ligand can be used as a probe for molecular design (http://manoraa.org)., Competing Interests: Declaration of interests The authors declare no competing interests., (Copyright © 2021 Elsevier Ltd. All rights reserved.)

Objective: This study investigated anti-inflammatory and antioxidant activities of an ethanol extract from Thai red curry paste., Methods: The RAW264.7 murine macrophage cell line was incubated with the extract (65-260 μg/mL) with or without lipopolysaccharide. The anti-inflammatory activities of the extract were examined by measuring inducible nitric oxide synthase, cyclo-oxygenase-2, tumor necrosis factor-α, and interleukin-6 mRNA and protein level by reverse transcription-polymerase chain reaction, western blotting, and enzyme-linked immunosorbent assay, respectively. Nitric oxide production and intracellular reactive oxygen species generation were determined by the Griess method and fluorescence intensity. The activation of mitogen-activated protein kinases and inhibitor κB were determined by western blot., Results: Exposure of cells with the extract significantly suppressed lipopolysaccharide-induced nitric oxide production and inducible nitric oxide synthase, cyclo-oxygenase-2, tumor necrosis factor-α, and interleukin-6 expressions (P < 0.05) by dose-dependently without cytotoxic effect. Intracellular reactive oxygen species significantly decreased (P < 0.05) in lipopolysaccharide-induced RAW264.7 cells. The inhibitory effect was mediated partly by inhibiting activation of inhibitor κB-α and mitogen-activated protein kinases., Conclusion: These results suggest that the anti-inflammatory and antioxidant properties of Thai red curry paste stem from bioactive compounds present in the spice and herb constituents. The health benefits of Thai red curry paste warrant further investigations in vivo., (Copyright © 2011 Elsevier Inc. All rights reserved.)