Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource In silico molecular docking study of Andrographis paniculata phytochemicals against TNF-? as a potent anti-rheumatoid drug Subject The topic of the resource Andrographidine C; Andrographis paniculata; molecular docking; phytochemicals; Rheumatoid arthritis; Swiss ADME; TNF-?; toxicity study Description An account of the resource Tumor necrosis factor-? (TNF-?) is a proinflammatory cytokine which plays a crucial role in controlling inflammatory responses. The pathway of Rheumatoid arthritis (RA) leading to TNF-alpha is activated by macrophages and quite often by natural killer cells and lymphocytes. In the inflammatory phase, it is believed to be the main mediator and to be anchored with the progression of different diseases such as ankylosing spondylitis, Crohn's disease, and Rheumatoid arthritis (RA). The major goal of this study is to use in silico docking studies to investigate the anti-inflammatory potential of a bioactive molecule from the medicinal plant Andrographis paniculata. The three-dimensional structures of different phytochemicals of A. paniculata were obtained from PubChem database, and the receptor protein was derived from PDB database. Docking analysis was executed using AutoDock vina, and the binding energies were compared. Bisandrographolide A and Andrographidine C revealed the highest score of ?8.6 Kcal/mol, followed by, Neoandrographolide (?8.5 Kcal/mol). ADME and toxicity parameters were evaluated for these high scoring ligands and results showed that Andrographidine C could be a potent drug, whereas Neoandrographolide and Bisandrographolide A can be modified in invitro and can lead to a promising drug. Further, the top scorer (Andrographidine C) and control drug (Leflunomide) were subjected to 100 ns MD Simulation. The protein complex with Andrographidine C had more stable confirmation with lower RMSD (0.28 nm) and higher binding energy (?133.927 +/? 13.866 kJ/mol). In conclusion, Andrographidine C may be a potent surrogate to the disease-modifying anti-rheumatic drugs (DMARDs) &amp; Non-steroidal anti-inflammatory drugs (NSAIDs) that has fewer or minor adverse effects and can aid in RA management. 2022 Informa UK Limited, trading as Taylor &amp; Francis Group. Creator An entity primarily responsible for making the resource Tarachand S.P.; Thirumoorthy G.; Lakshmaiah V.V.; Nagella P. Source A related resource from which the described resource is derived Journal of Biomolecular Structure and Dynamics, Vol-41, No. 7, pp. 2687-2697. Publisher An entity responsible for making the resource available Taylor and Francis Ltd. Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1080/07391102.2022.2037463" target="_blank" rel="noreferrer noopener">https://doi.org/10.1080/07391102.2022.2037463</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125167188&amp;doi=10.1080%2F07391102.2022.2037463&amp;partnerID=40&amp;md5=1991b9a4968e434090708f733aa8c641" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125167188&amp;doi=10.1080%2f07391102.2022.2037463&amp;partnerID=40&amp;md5=1991b9a4968e434090708f733aa8c641</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 7391102; PubMed ID: 35147481; CODEN: JBSDD Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Tarachand S.P., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Thirumoorthy G., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Lakshmaiah V.V., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Nagella P., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bengaluru, India