Identification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach
- Title
- Identification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach
- Creator
- Thirumoorthy G.; Tarachand S.P.; Nagella P.; Veerappa Lakshmaiah V.
- Description
- 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 & 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 & Francis Group.
- Source
- Journal of Biomolecular Structure and Dynamics, Vol-40, No. 21, pp. 11203-11215.
- Date
- 2022-01-01
- Publisher
- Taylor and Francis Ltd.
- Subject
- Andrographis paniculata; Andrographolide; Molecular docking; Zika virus; ZIKV NS2B-NS3 protease
- Coverage
- 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
- Rights
- Restricted Access
- Relation
- ISSN: 7391102; PubMed ID: 34319220; CODEN: JBSDD
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Thirumoorthy G.; Tarachand S.P.; Nagella P.; Veerappa Lakshmaiah V., “Identification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach,” CHRIST (Deemed To Be University) Institutional Repository, accessed April 15, 2025, https://archives.christuniversity.in/items/show/15535.