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

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 thi...

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Autores principales:	Chimaobi James Ononamadu, Ph.D, Mohnad Abdalla, Ph.D, Godwin Okwudiri Ihegboro, Ph.D, Jin Li, Tajudeen Alowonle Owolarafe, Ph.D, Timothy Datit John, M.Sc, Qiang Tian
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Insecticide Dengue Vector control Aedes mosquito In silico Juvenile hormone Biology (General) QH301-705.5 Biochemistry QD415-436
Acceso en línea:	https://doaj.org/article/e5643e002bb941b298e03e33bbadda5d
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spelling	oai:doaj.org-article:e5643e002bb941b298e03e33bbadda5d2021-12-02T05:02:13ZIn silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides2405-580810.1016/j.bbrep.2021.101178https://doaj.org/article/e5643e002bb941b298e03e33bbadda5d2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2405580821002727https://doaj.org/toc/2405-5808Dengue 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.Chimaobi James Ononamadu, Ph.DMohnad Abdalla, Ph.DGodwin Okwudiri Ihegboro, Ph.DJin LiTajudeen Alowonle Owolarafe, Ph.DTimothy Datit John, M.ScQiang TianElsevierarticleInsecticideDengueVector controlAedes mosquitoIn silicoJuvenile hormoneBiology (General)QH301-705.5BiochemistryQD415-436ENBiochemistry and Biophysics Reports, Vol 28, Iss , Pp 101178- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Insecticide Dengue Vector control Aedes mosquito In silico Juvenile hormone Biology (General) QH301-705.5 Biochemistry QD415-436
spellingShingle	Insecticide Dengue Vector control Aedes mosquito In silico Juvenile hormone Biology (General) QH301-705.5 Biochemistry QD415-436 Chimaobi James Ononamadu, Ph.D Mohnad Abdalla, Ph.D Godwin Okwudiri Ihegboro, Ph.D Jin Li Tajudeen Alowonle Owolarafe, Ph.D Timothy Datit John, M.Sc Qiang Tian In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
description	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.
format	article
author	Chimaobi James Ononamadu, Ph.D Mohnad Abdalla, Ph.D Godwin Okwudiri Ihegboro, Ph.D Jin Li Tajudeen Alowonle Owolarafe, Ph.D Timothy Datit John, M.Sc Qiang Tian
author_facet	Chimaobi James Ononamadu, Ph.D Mohnad Abdalla, Ph.D Godwin Okwudiri Ihegboro, Ph.D Jin Li Tajudeen Alowonle Owolarafe, Ph.D Timothy Datit John, M.Sc Qiang Tian
author_sort	Chimaobi James Ononamadu, Ph.D
title	In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
title_short	In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
title_full	In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
title_fullStr	In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
title_full_unstemmed	In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
title_sort	in silico identification and study of potential anti-mosquito juvenile hormone binding protein (mjhbp) compounds as candidates for dengue virus - vector insecticides
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/e5643e002bb941b298e03e33bbadda5d
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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

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