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In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides.

التفاصيل البيبلوغرافية
العنوان: In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides.
المؤلفون: Ononamadu CJ; Nigeria Police Academy, Department of Biochemistry and Forensic Science, Kano, Nigeria., Abdalla M; Key Laboratory of Chemical Biology (Ministry of Education), Department of Pharmaceutics, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, 44 Cultural West Road, Shandong Province, 250012, PR China., Ihegboro GO; Nigeria Police Academy, Department of Biochemistry and Forensic Science, Kano, Nigeria., Li J; Key Laboratory of Chemical Biology (Ministry of Education), Department of Pharmaceutics, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, 44 Cultural West Road, Shandong Province, 250012, PR China., Owolarafe TA; Nigeria Police Academy, Department of Biochemistry and Forensic Science, Kano, Nigeria., John TD; Federal University Dutse, Department of Microbiology and Biotechnology, Kano, Nigeria., Tian Q; Department of Senile Neurology, The Central Hospital of Taian, Taian, Shandong, 271000, PR China.
المصدر: Biochemistry and biophysics reports [Biochem Biophys Rep] 2021 Nov 30; Vol. 28, pp. 101178. Date of Electronic Publication: 2021 Nov 30 (Print Publication: 2021).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Elsevier B.V Country of Publication: Netherlands NLM ID: 101660999 Publication Model: eCollection Cited Medium: Internet ISSN: 2405-5808 (Electronic) Linking ISSN: 24055808 NLM ISO Abbreviation: Biochem Biophys Rep Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: [Amsterdam] : Elsevier B.V., [2015]-
مستخلص: Dengue has become a huge global health burden. It is currently recognized as the most rapidly spreading mosquito-borne viral disease. Yet, there are currently no licensed vaccines or specific therapeutics to manage the virus, thus, scaling up vector control approaches is important in controlling this viral spread. This study aimed to identify and study in silico , potential anti-mosquito compounds targeting Juvenile hormone (JH) mediated pathways via the Mosquito Juvenile Hormone Binding Protein (MJHBP). The study was implemented using series of computational methods. The query compounds included pyrethroids and those derived from ZINC and ANPDB databases using a simple pharmacophore model in Molecular Operating Environment (MOE). Molecular docking of selected compounds' library was implemented in MOE. The resultant high-score compounds were further validated by molecular dynamics simulation via Maestro 12.3 module and the respective Prime/Molecular Mechanics Generalized Born Surface Area (Prime/MM-GBSA) binding energies computed. The study identified compounds-pyrethroids, natural and synthetic - with high docking energy scores (ranging from 10.91-12.34 kcal/mol). On further analysis of the high-ranking (in terms of docking scores) compounds using MD simulation, the compounds - Ekeberin D4, Maesanin, Silafluofen and ZINC16919139- revealed very low binding energies (-122.99, -72.91 -104.50 and,-74.94 kcal/mol respectively), fairly stable complex and interesting interaction with JH-binding site amino acid residues on MJHBP. Further studies can explore these compounds in vitro/in vivo in the search for more efficient mosquito vector control.
(© 2021 Published by Elsevier B.V.)
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فهرسة مساهمة: Keywords: Aedes mosquito; Dengue; In silico; Insecticide; Juvenile hormone; Vector control
تواريخ الأحداث: Date Created: 20211213 Latest Revision: 20240404
رمز التحديث: 20240404
مُعرف محوري في PubMed: PMC8640742
DOI: 10.1016/j.bbrep.2021.101178
PMID: 34901473
قاعدة البيانات: MEDLINE
الوصف
تدمد:2405-5808
DOI:10.1016/j.bbrep.2021.101178