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 Identification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach Subject The topic of the resource Andrographis paniculata; Andrographolide; Molecular docking; Zika virus; ZIKV NS2B-NS3 protease Description An account of the resource Andrographis paniculata is a widely used medicinal plant for treating a variety of human infections. The plant's bioactives have been shown to have a variety of biological activities in various studies, including potential antiviral, anticancer, and anti-inflammatory effects in a variety of experimental models. The present investigation identifies a potent antiviral compound from the phytochemicals of Andrographis paniculata against Zika virus using computational docking simulation. The ZIKV NS2B-NS3 protease, which is involved in viral replication, has been considered as a promising target for Zika virus drug development. The bioactives from Andrographis paniculata, along with standard drugs as control were screened for their binding energy using AutoDock 4.2 against the viral protein. Based on the higher binding affinity the phytocompounds Bisandrographolide A (-11.7), Andrographolide (-10.2) and Andrographiside (-9.7) have convenient interactions at the binding site of target protein (ZIKV NS2B-NS3 protease) in comparison with the control drug. In addition, using insilico tools, the selected high-scoring molecules were analysed for pharmacological properties such as ADME (Absorption, Distribution, Metabolism, and Excretion profile) and toxicity. Andrographolide was reported to have strong pharmacodynamics properties and target accuracy based on the Lipinski rule and lower binding energy. The selected bioactives showed lower AMES toxicity and has potent antiviral activity against zika virus targets. Further, MD simulation studies validated Bisandrographolide A &amp; Andrographolide as a potential hit compound by exhibiting good binding with the target protein. The compounds exhibited good hydrogen bonds with ZIKV NS2B-NS3 protease. As a result, bioactives from the medicinal plant Andrographis paniculata can be studied in vitro and in vivo to develop an antiviral phytopharmaceutical for the successful treatment of zika virus. Communicated by Ramaswamy H. Sarma. 2021 Informa UK Limited, trading as Taylor &amp; Francis Group. Creator An entity primarily responsible for making the resource Thirumoorthy G.; Tarachand S.P.; Nagella P.; Veerappa Lakshmaiah V. Source A related resource from which the described resource is derived Journal of Biomolecular Structure and Dynamics, Vol-40, No. 21, pp. 11203-11215. 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 2022-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1080/07391102.2021.1956592" target="_blank" rel="noreferrer noopener">https://doi.org/10.1080/07391102.2021.1956592</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111634787&amp;doi=10.1080%2F07391102.2021.1956592&amp;partnerID=40&amp;md5=5fb7d820572f2a8b7076a6dccdbb6d5f" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111634787&amp;doi=10.1080%2f07391102.2021.1956592&amp;partnerID=40&amp;md5=5fb7d820572f2a8b7076a6dccdbb6d5f</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 7391102; PubMed ID: 34319220; 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 Thirumoorthy G., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Tarachand S.P., 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; Veerappa Lakshmaiah V., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bengaluru, India