In Silico Identification of 1-DTP Inhibitors of Corynebacterium diphtheriae Using Phytochemicals from Andrographis paniculata
- Title
- In Silico Identification of 1-DTP Inhibitors of Corynebacterium diphtheriae Using Phytochemicals from Andrographis paniculata
- Creator
- Al-Khayri J.M.; Dubey S.; Thirumoorthy G.; Nagella P.; Rezk A.A.-S.; Shehata W.F.
- Description
- 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.
- Source
- Molecules, Vol-28, No. 2
- Date
- 2023-01-01
- Publisher
- MDPI
- Subject
- Andrographis paniculata (Burm. f.) Wall. ex Nees; andrographiside and phytochemicals; autodock; bisandrographolide; diphtheria toxin
- Coverage
- 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 & 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
- Rights
- All Open Access; Gold Open Access; Green Open Access
- Relation
- ISSN: 14203049; PubMed ID: 36677967; CODEN: MOLEF
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Al-Khayri J.M.; Dubey S.; Thirumoorthy G.; Nagella P.; Rezk A.A.-S.; Shehata W.F., “In Silico Identification of 1-DTP Inhibitors of Corynebacterium diphtheriae Using Phytochemicals from Andrographis paniculata,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 26, 2025, https://archives.christuniversity.in/items/show/14672.