Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation

Autores
Venugopala, K. N.; Pushpalatha, R.; Tratat, C.; Gleiser, Raquel M.; Bhandary, S.; Chopra, D.; Morsy, M.; Al-Dhubiab, B. E.; Attimarad, M. B.; Nair, A.; Sreeharsha, N.; Venugopala, R.; Deb, P. K.; Chandrashekharappa, S.; Khalil, H.; Alwassil, O.; Abed, S. N.; Bataineh, Y. A.; Palenge, R.; Haroun, M.; Pottathil, S.; Girish, M. B.; Akrawi, S. H.; Mohanlall, V.
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes. Although insecticides are currently used to reduce malaria transmission, their safety concern for living systems, as well as the environment, is a growing problem. Therefore, the discovery of novel, less toxic, and environmentally safe molecules to effectively combat the control of these vectors is in high demand. In order to identify new potential larvicidal agents, a series of 2-aryl-1,2-dihydroquinazolin-4-one derivatives were synthesized and evaluated for their larvicidal activity against Anopheles arabiensis. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the compounds were also investigated and most of the derivatives possessed a favorable ADMET profile. Computational modeling studies of the title compounds demonstrated a favorable binding interaction against the acetylcholinesterase enzyme molecular target. Thus, 2-aryl-1,2-dihydroquinazolin-4-ones were identified as a novel class of Anopheles arabiensis insecticides which can be used as lead molecules for the further development of more potent and safer larvicidal agents for treating malaria.
Fil: Venugopala, K. N.. Durban University Of Technology; Sudáfrica
Fil: Pushpalatha, R.. Reva University; India
Fil: Tratat, C.. King Faisal University; Arabia Saudita
Fil: Gleiser, Raquel M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto Multidisciplinar de Biología Vegetal (P). Grupo Vinculado Centro de Relevamiento y Evaluación de Recursos Agrícolas y Naturales; Argentina
Fil: Bhandary, S.. Indian Institute Of Science Education And Research Bhopal; India
Fil: Chopra, D.. Indian Institute Of Science Education And Research Bhopal; India
Fil: Morsy, M.. King Faisal University; Arabia Saudita
Fil: Al-Dhubiab, B. E.. King Faisal University; Arabia Saudita
Fil: Attimarad, M. B.. King Faisal University; Arabia Saudita
Fil: Nair, A.. King Faisal University; Arabia Saudita
Fil: Sreeharsha, N.. King Faisal University; Arabia Saudita
Fil: Venugopala, R.. University Of Kwazulu-natal; Sudáfrica
Fil: Deb, P. K.. Philadelphia University; Jordania
Fil: Chandrashekharappa, S.. Institute For Stem Cell Biology And Regenerative Medicine; India
Fil: Khalil, H.. King Faisal University; Arabia Saudita
Fil: Alwassil, O.. King Saud Bin Abdulaziz University For Health Sciences; Arabia Saudita
Fil: Abed, S. N.. Philadelphia University; Jordania
Fil: Bataineh, Y. A.. Philadelphia University; Jordania
Fil: Palenge, R.. Reva University; India
Fil: Haroun, M.. King Faisal University; Arabia Saudita
Fil: Pottathil, S.. King Faisal University; Arabia Saudita
Fil: Girish, M. B.. Reva University; India
Fil: Akrawi, S. H.. King Faisal University; Arabia Saudita
Fil: Mohanlall, V.. Durban University Of Technology; Sudáfrica
Materia
ANOPHELES ARABIENSIS
LARVICIDAL ACTIVITY
TOXICITY
ADMET
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/106709
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/106709
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigationVenugopala, K. N.Pushpalatha, R.Tratat, C.Gleiser, Raquel M.Bhandary, S.Chopra, D.Morsy, M.Al-Dhubiab, B. E.Attimarad, M. B.Nair, A.Sreeharsha, N.Venugopala, R.Deb, P. K.Chandrashekharappa, S.Khalil, H.Alwassil, O.Abed, S. N.Bataineh, Y. A.Palenge, R.Haroun, M.Pottathil, S.Girish, M. B.Akrawi, S. H.Mohanlall, V.ANOPHELES ARABIENSISLARVICIDAL ACTIVITYTOXICITYADMEThttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes. Although insecticides are currently used to reduce malaria transmission, their safety concern for living systems, as well as the environment, is a growing problem. Therefore, the discovery of novel, less toxic, and environmentally safe molecules to effectively combat the control of these vectors is in high demand. In order to identify new potential larvicidal agents, a series of 2-aryl-1,2-dihydroquinazolin-4-one derivatives were synthesized and evaluated for their larvicidal activity against Anopheles arabiensis. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the compounds were also investigated and most of the derivatives possessed a favorable ADMET profile. Computational modeling studies of the title compounds demonstrated a favorable binding interaction against the acetylcholinesterase enzyme molecular target. Thus, 2-aryl-1,2-dihydroquinazolin-4-ones were identified as a novel class of Anopheles arabiensis insecticides which can be used as lead molecules for the further development of more potent and safer larvicidal agents for treating malaria.Fil: Venugopala, K. N.. Durban University Of Technology; SudáfricaFil: Pushpalatha, R.. Reva University; IndiaFil: Tratat, C.. King Faisal University; Arabia SauditaFil: Gleiser, Raquel M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto Multidisciplinar de Biología Vegetal (P). Grupo Vinculado Centro de Relevamiento y Evaluación de Recursos Agrícolas y Naturales; ArgentinaFil: Bhandary, S.. Indian Institute Of Science Education And Research Bhopal; IndiaFil: Chopra, D.. Indian Institute Of Science Education And Research Bhopal; IndiaFil: Morsy, M.. King Faisal University; Arabia SauditaFil: Al-Dhubiab, B. E.. King Faisal University; Arabia SauditaFil: Attimarad, M. B.. King Faisal University; Arabia SauditaFil: Nair, A.. King Faisal University; Arabia SauditaFil: Sreeharsha, N.. King Faisal University; Arabia SauditaFil: Venugopala, R.. University Of Kwazulu-natal; SudáfricaFil: Deb, P. K.. Philadelphia University; JordaniaFil: Chandrashekharappa, S.. Institute For Stem Cell Biology And Regenerative Medicine; IndiaFil: Khalil, H.. King Faisal University; Arabia SauditaFil: Alwassil, O.. King Saud Bin Abdulaziz University For Health Sciences; Arabia SauditaFil: Abed, S. N.. Philadelphia University; JordaniaFil: Bataineh, Y. A.. Philadelphia University; JordaniaFil: Palenge, R.. Reva University; IndiaFil: Haroun, M.. King Faisal University; Arabia SauditaFil: Pottathil, S.. King Faisal University; Arabia SauditaFil: Girish, M. B.. Reva University; IndiaFil: Akrawi, S. H.. King Faisal University; Arabia SauditaFil: Mohanlall, V.. Durban University Of Technology; SudáfricaMolecular Diversity Preservation International2020-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/106709Venugopala, K. N.; Pushpalatha, R.; Tratat, C.; Gleiser, Raquel M.; Bhandary, S.; et al.; Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation; Molecular Diversity Preservation International; Molecules; 25; 6; 3-20201420-30491420-3049CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/www.mdpi.com/journal/moleculesinfo:eu-repo/semantics/altIdentifier/doi/10.3390/molecules25061316info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T11:45:43Zoai:ri.conicet.gov.ar:11336/106709instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-29 11:45:43.709CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
title Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
spellingShingle Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
Venugopala, K. N.
ANOPHELES ARABIENSIS
LARVICIDAL ACTIVITY
TOXICITY
ADMET
title_short Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
title_full Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
title_fullStr Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
title_full_unstemmed Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
title_sort Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation
dc.creator.none.fl_str_mv Venugopala, K. N.
Pushpalatha, R.
Tratat, C.
Gleiser, Raquel M.
Bhandary, S.
Chopra, D.
Morsy, M.
Al-Dhubiab, B. E.
Attimarad, M. B.
Nair, A.
Sreeharsha, N.
Venugopala, R.
Deb, P. K.
Chandrashekharappa, S.
Khalil, H.
Alwassil, O.
Abed, S. N.
Bataineh, Y. A.
Palenge, R.
Haroun, M.
Pottathil, S.
Girish, M. B.
Akrawi, S. H.
Mohanlall, V.
author Venugopala, K. N.
author_facet Venugopala, K. N.
Pushpalatha, R.
Tratat, C.
Gleiser, Raquel M.
Bhandary, S.
Chopra, D.
Morsy, M.
Al-Dhubiab, B. E.
Attimarad, M. B.
Nair, A.
Sreeharsha, N.
Venugopala, R.
Deb, P. K.
Chandrashekharappa, S.
Khalil, H.
Alwassil, O.
Abed, S. N.
Bataineh, Y. A.
Palenge, R.
Haroun, M.
Pottathil, S.
Girish, M. B.
Akrawi, S. H.
Mohanlall, V.
author_role author
author2 Pushpalatha, R.
Tratat, C.
Gleiser, Raquel M.
Bhandary, S.
Chopra, D.
Morsy, M.
Al-Dhubiab, B. E.
Attimarad, M. B.
Nair, A.
Sreeharsha, N.
Venugopala, R.
Deb, P. K.
Chandrashekharappa, S.
Khalil, H.
Alwassil, O.
Abed, S. N.
Bataineh, Y. A.
Palenge, R.
Haroun, M.
Pottathil, S.
Girish, M. B.
Akrawi, S. H.
Mohanlall, V.
author2_role author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv ANOPHELES ARABIENSIS
LARVICIDAL ACTIVITY
TOXICITY
ADMET
topic ANOPHELES ARABIENSIS
LARVICIDAL ACTIVITY
TOXICITY
ADMET
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes. Although insecticides are currently used to reduce malaria transmission, their safety concern for living systems, as well as the environment, is a growing problem. Therefore, the discovery of novel, less toxic, and environmentally safe molecules to effectively combat the control of these vectors is in high demand. In order to identify new potential larvicidal agents, a series of 2-aryl-1,2-dihydroquinazolin-4-one derivatives were synthesized and evaluated for their larvicidal activity against Anopheles arabiensis. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the compounds were also investigated and most of the derivatives possessed a favorable ADMET profile. Computational modeling studies of the title compounds demonstrated a favorable binding interaction against the acetylcholinesterase enzyme molecular target. Thus, 2-aryl-1,2-dihydroquinazolin-4-ones were identified as a novel class of Anopheles arabiensis insecticides which can be used as lead molecules for the further development of more potent and safer larvicidal agents for treating malaria.
Fil: Venugopala, K. N.. Durban University Of Technology; Sudáfrica
Fil: Pushpalatha, R.. Reva University; India
Fil: Tratat, C.. King Faisal University; Arabia Saudita
Fil: Gleiser, Raquel M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto Multidisciplinar de Biología Vegetal (P). Grupo Vinculado Centro de Relevamiento y Evaluación de Recursos Agrícolas y Naturales; Argentina
Fil: Bhandary, S.. Indian Institute Of Science Education And Research Bhopal; India
Fil: Chopra, D.. Indian Institute Of Science Education And Research Bhopal; India
Fil: Morsy, M.. King Faisal University; Arabia Saudita
Fil: Al-Dhubiab, B. E.. King Faisal University; Arabia Saudita
Fil: Attimarad, M. B.. King Faisal University; Arabia Saudita
Fil: Nair, A.. King Faisal University; Arabia Saudita
Fil: Sreeharsha, N.. King Faisal University; Arabia Saudita
Fil: Venugopala, R.. University Of Kwazulu-natal; Sudáfrica
Fil: Deb, P. K.. Philadelphia University; Jordania
Fil: Chandrashekharappa, S.. Institute For Stem Cell Biology And Regenerative Medicine; India
Fil: Khalil, H.. King Faisal University; Arabia Saudita
Fil: Alwassil, O.. King Saud Bin Abdulaziz University For Health Sciences; Arabia Saudita
Fil: Abed, S. N.. Philadelphia University; Jordania
Fil: Bataineh, Y. A.. Philadelphia University; Jordania
Fil: Palenge, R.. Reva University; India
Fil: Haroun, M.. King Faisal University; Arabia Saudita
Fil: Pottathil, S.. King Faisal University; Arabia Saudita
Fil: Girish, M. B.. Reva University; India
Fil: Akrawi, S. H.. King Faisal University; Arabia Saudita
Fil: Mohanlall, V.. Durban University Of Technology; Sudáfrica
description Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes. Although insecticides are currently used to reduce malaria transmission, their safety concern for living systems, as well as the environment, is a growing problem. Therefore, the discovery of novel, less toxic, and environmentally safe molecules to effectively combat the control of these vectors is in high demand. In order to identify new potential larvicidal agents, a series of 2-aryl-1,2-dihydroquinazolin-4-one derivatives were synthesized and evaluated for their larvicidal activity against Anopheles arabiensis. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the compounds were also investigated and most of the derivatives possessed a favorable ADMET profile. Computational modeling studies of the title compounds demonstrated a favorable binding interaction against the acetylcholinesterase enzyme molecular target. Thus, 2-aryl-1,2-dihydroquinazolin-4-ones were identified as a novel class of Anopheles arabiensis insecticides which can be used as lead molecules for the further development of more potent and safer larvicidal agents for treating malaria.
publishDate 2020
dc.date.none.fl_str_mv 2020-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/106709
Venugopala, K. N.; Pushpalatha, R.; Tratat, C.; Gleiser, Raquel M.; Bhandary, S.; et al.; Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation; Molecular Diversity Preservation International; Molecules; 25; 6; 3-2020
1420-3049
1420-3049
CONICET Digital
CONICET
url http://hdl.handle.net/11336/106709
identifier_str_mv Venugopala, K. N.; Pushpalatha, R.; Tratat, C.; Gleiser, Raquel M.; Bhandary, S.; et al.; Larvicidal activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against malaria vector Anopheles arabiensis, In Silico ADMET prediction and molecular target investigation; Molecular Diversity Preservation International; Molecules; 25; 6; 3-2020
1420-3049
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/www.mdpi.com/journal/molecules
info:eu-repo/semantics/altIdentifier/doi/10.3390/molecules25061316
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Molecular Diversity Preservation International
publisher.none.fl_str_mv Molecular Diversity Preservation International
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.10058

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