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 Identification of 1-DTP Inhibitors of Corynebacterium diphtheriae Using Phytochemicals from Andrographis paniculata Subject The topic of the resource Andrographis paniculata (Burm. f.) Wall. ex Nees; andrographiside and phytochemicals; autodock; bisandrographolide; diphtheria toxin Description An account of the resource A number of phytochemicals have been identified as promising drug molecules against a variety of diseases using an in-silico approach. The current research uses this approach to identify the phyto-derived drugs from Andrographis paniculata (Burm. f.) Wall. ex Nees (AP) for the treatment of diphtheria. In the present study, 18 bioactive molecules from Andrographis paniculata (obtained from the PubChem database) were docked against the diphtheria toxin using the AutoDock vina tool. Visualization of the top four molecules with the best dockscore, namely bisandrographolide (?10.4), andrographiside (?9.5), isoandrographolide (?9.4), and neoandrographolide (?9.1), helps gain a better understanding of the molecular interactions. Further screening using molecular dynamics simulation studies led to the identification of bisandrographolide and andrographiside as hit compounds. Investigation of pharmacokinetic properties, mainly ADMET, along with Lipinskis rule and binding affinity considerations, narrowed down the search for a potent drug to bisandrographolide, which was the only molecule to be negative for AMES toxicity. Thus, further modification of this compound followed by in vitro and in vivo studies can be used to examine itseffectiveness against diphtheria. 2023 by the authors. Creator An entity primarily responsible for making the resource Al-Khayri J.M.; Dubey S.; Thirumoorthy G.; Nagella P.; Rezk A.A.-S.; Shehata W.F. Source A related resource from which the described resource is derived Molecules, Vol-28, No. 2 Publisher An entity responsible for making the resource available MDPI 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/10.3390/molecules28020909" target="_blank" rel="noreferrer noopener">https://doi.org/10.3390/molecules28020909</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85146691023&amp;doi=10.3390%2Fmolecules28020909&amp;partnerID=40&amp;md5=1b712bc5cb2282fd6622a66a1b5c72d4" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85146691023&amp;doi=10.3390%2fmolecules28020909&amp;partnerID=40&amp;md5=1b712bc5cb2282fd6622a66a1b5c72d4</a> Rights Information about rights held in and over the resource All Open Access; Gold Open Access; Green Open Access Relation A related resource ISSN: 14203049; PubMed ID: 36677967; CODEN: MOLEF 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 Al-Khayri J.M., Department of Plant Biotechnology, College of Agriculture and Food Sciences, King Faisal University, Al-Ahsa, 31982, Saudi Arabia; Dubey S., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bengaluru, 560029, India; Thirumoorthy G., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bengaluru, 560029, India; Nagella P., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bengaluru, 560029, India; Rezk A.A.-S., Department of Plant Biotechnology, College of Agriculture and Food Sciences, King Faisal University, Al-Ahsa, 31982, Saudi Arabia, Virus &amp; Phytoplasma Research Department, Plant Pathology Research Institute, Agricultural Research Center, Giza, 3725005, Egypt; Shehata W.F., Department of Plant Biotechnology, College of Agriculture and Food Sciences, King Faisal University, Al-Ahsa, 31982, Saudi Arabia