Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp

Autores
Murali, Mahadevamurthy; Gowtham, Hittanahallikoppal Gajendramurthy; Ansari, Mohammad Azam; Alomary, Mohammad N.; Alghamdi, Saad; Almehmadi, Mazen; Singh, Sudarshana Brijesh; Shilpa, Natarajamurthy; Aiyaz, Mohammed; Kalegowda, Nataraj; Ledesma, Ana Estela; Amruthesh, Kestur Nagaraj
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Background: Coronavirus disease 2019 (COVID-19) has caused a global pandemic with a high mortality and morbidity rate worldwide. The COVID-19 vaccines that are currently in development or already approved are expected to provide at least some protection against the emerging variants of the virus, but the mutations may reduce the efficacy of the existing vaccines. Purified phytochemicals from medicinal plants provide a helpful framework for discovering new therapeutic leads as they have long been employed in traditional medicine to treat many disorders. Objective: The objectives of the study are to exploit the anti-HIV bioactive compounds against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through molecular docking studies and to evaluate the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of potential compounds. Methods: Molecular docking was performed to study the interaction of ligands with the target sites of RdRp protein (PDB: 6M71) using AutoDock Vina. The ADMET properties of potential compounds were predicted using the pkCSM platform. Results: A total of 151 phytochemicals derived from the medicinal plants with recognized antiviral activity and 18 anti-HIV drugs were virtually screened against COVID-19 viral RdRp to identify putative inhibitors that facilitate the development of potential anti-COVID-19 drug candidates. The computational studies identified 34 compounds and three drugs inhibiting viral RdRp with binding energies ranging from -10.2 to -8.5 kcal/mol. Among them, five compounds, namely Michellamine B, Quercetin 3-O-(2'',6''-digalloyl)-beta-Dgalactopyranoside, Corilagin, Hypericin, and 1,2,3,4,6-Penta-O-galloyl-beta-D-glucose residues, bound efficiently with the binding site of RdRp. Besides, Lopinavir, Maraviroc, and Remdesivir drugs also inhibited SARS-CoV-2 polymerase. In addition, the ADMET properties of top potential compounds were also predicted in comparison to the drugs. Conclusion: The present study suggested that these potential drug candidates can be further subjected to in vitro and in vivo studies that may help develop effective anti-COVID-19 drugs.
Fil: Murali, Mahadevamurthy. University of Mysore; India
Fil: Gowtham, Hittanahallikoppal Gajendramurthy. University of Mysore; India
Fil: Ansari, Mohammad Azam. Bin Faisal University; Arabia Saudita
Fil: Alomary, Mohammad N.. King Abdulaziz City for Science and Technology; Arabia Saudita
Fil: Alghamdi, Saad. Umm Al qura University; Arabia Saudita
Fil: Almehmadi, Mazen. Taif Universisty; Arabia Saudita
Fil: Singh, Sudarshana Brijesh. University of Mysore; India
Fil: Shilpa, Natarajamurthy. University of Mysore; India
Fil: Aiyaz, Mohammed. University of Mysore; India
Fil: Kalegowda, Nataraj. University of Mysore; India
Fil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; Argentina
Fil: Amruthesh, Kestur Nagaraj. University of Mysore; India
Materia
ANTI-COVID-19 DRUGS
ANTI-HIV COMPOUNDS
CORONAVIRUSES
HYPERICIN
MOLECULAR DOCKING
RNA-DEPENDENT RNA POLYMERASE
COVID-19
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:11336/162959
Acceder
id CONICETDig_16f404613a8b13ef90ed8da25cff6114
oai_identifier_str oai:ri.conicet.gov.ar:11336/162959
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRpMurali, MahadevamurthyGowtham, Hittanahallikoppal GajendramurthyAnsari, Mohammad AzamAlomary, Mohammad N.Alghamdi, SaadAlmehmadi, MazenSingh, Sudarshana BrijeshShilpa, NatarajamurthyAiyaz, MohammedKalegowda, NatarajLedesma, Ana EstelaAmruthesh, Kestur NagarajANTI-COVID-19 DRUGSANTI-HIV COMPOUNDSCORONAVIRUSESHYPERICINMOLECULAR DOCKINGRNA-DEPENDENT RNA POLYMERASECOVID-19https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Background: Coronavirus disease 2019 (COVID-19) has caused a global pandemic with a high mortality and morbidity rate worldwide. The COVID-19 vaccines that are currently in development or already approved are expected to provide at least some protection against the emerging variants of the virus, but the mutations may reduce the efficacy of the existing vaccines. Purified phytochemicals from medicinal plants provide a helpful framework for discovering new therapeutic leads as they have long been employed in traditional medicine to treat many disorders. Objective: The objectives of the study are to exploit the anti-HIV bioactive compounds against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through molecular docking studies and to evaluate the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of potential compounds. Methods: Molecular docking was performed to study the interaction of ligands with the target sites of RdRp protein (PDB: 6M71) using AutoDock Vina. The ADMET properties of potential compounds were predicted using the pkCSM platform. Results: A total of 151 phytochemicals derived from the medicinal plants with recognized antiviral activity and 18 anti-HIV drugs were virtually screened against COVID-19 viral RdRp to identify putative inhibitors that facilitate the development of potential anti-COVID-19 drug candidates. The computational studies identified 34 compounds and three drugs inhibiting viral RdRp with binding energies ranging from -10.2 to -8.5 kcal/mol. Among them, five compounds, namely Michellamine B, Quercetin 3-O-(2'',6''-digalloyl)-beta-Dgalactopyranoside, Corilagin, Hypericin, and 1,2,3,4,6-Penta-O-galloyl-beta-D-glucose residues, bound efficiently with the binding site of RdRp. Besides, Lopinavir, Maraviroc, and Remdesivir drugs also inhibited SARS-CoV-2 polymerase. In addition, the ADMET properties of top potential compounds were also predicted in comparison to the drugs. Conclusion: The present study suggested that these potential drug candidates can be further subjected to in vitro and in vivo studies that may help develop effective anti-COVID-19 drugs.Fil: Murali, Mahadevamurthy. University of Mysore; IndiaFil: Gowtham, Hittanahallikoppal Gajendramurthy. University of Mysore; IndiaFil: Ansari, Mohammad Azam. Bin Faisal University; Arabia SauditaFil: Alomary, Mohammad N.. King Abdulaziz City for Science and Technology; Arabia SauditaFil: Alghamdi, Saad. Umm Al qura University; Arabia SauditaFil: Almehmadi, Mazen. Taif Universisty; Arabia SauditaFil: Singh, Sudarshana Brijesh. University of Mysore; IndiaFil: Shilpa, Natarajamurthy. University of Mysore; IndiaFil: Aiyaz, Mohammed. University of Mysore; IndiaFil: Kalegowda, Nataraj. University of Mysore; IndiaFil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; ArgentinaFil: Amruthesh, Kestur Nagaraj. University of Mysore; IndiaBentham Science Publishers2022-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/162959Murali, Mahadevamurthy; Gowtham, Hittanahallikoppal Gajendramurthy; Ansari, Mohammad Azam; Alomary, Mohammad N.; Alghamdi, Saad; et al.; Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp; Bentham Science Publishers; Current Pharmaceutical Design; 28; 12; 6-2022; 969-9801381-6128CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.2174/1381612828666220428120939info:eu-repo/semantics/altIdentifier/url/https://www.eurekaselect.com/article/123019info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-08-25T14:36:03Zoai:ri.conicet.gov.ar:11336/162959instacron: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:34982026-08-25 14:36:04.169CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
title Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
spellingShingle Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
Murali, Mahadevamurthy
ANTI-COVID-19 DRUGS
ANTI-HIV COMPOUNDS
CORONAVIRUSES
HYPERICIN
MOLECULAR DOCKING
RNA-DEPENDENT RNA POLYMERASE
COVID-19
title_short Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
title_full Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
title_fullStr Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
title_full_unstemmed Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
title_sort Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp
dc.creator.none.fl_str_mv Murali, Mahadevamurthy
Gowtham, Hittanahallikoppal Gajendramurthy
Ansari, Mohammad Azam
Alomary, Mohammad N.
Alghamdi, Saad
Almehmadi, Mazen
Singh, Sudarshana Brijesh
Shilpa, Natarajamurthy
Aiyaz, Mohammed
Kalegowda, Nataraj
Ledesma, Ana Estela
Amruthesh, Kestur Nagaraj
author Murali, Mahadevamurthy
author_facet Murali, Mahadevamurthy
Gowtham, Hittanahallikoppal Gajendramurthy
Ansari, Mohammad Azam
Alomary, Mohammad N.
Alghamdi, Saad
Almehmadi, Mazen
Singh, Sudarshana Brijesh
Shilpa, Natarajamurthy
Aiyaz, Mohammed
Kalegowda, Nataraj
Ledesma, Ana Estela
Amruthesh, Kestur Nagaraj
author_role author
author2 Gowtham, Hittanahallikoppal Gajendramurthy
Ansari, Mohammad Azam
Alomary, Mohammad N.
Alghamdi, Saad
Almehmadi, Mazen
Singh, Sudarshana Brijesh
Shilpa, Natarajamurthy
Aiyaz, Mohammed
Kalegowda, Nataraj
Ledesma, Ana Estela
Amruthesh, Kestur Nagaraj
author2_role author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv ANTI-COVID-19 DRUGS
ANTI-HIV COMPOUNDS
CORONAVIRUSES
HYPERICIN
MOLECULAR DOCKING
RNA-DEPENDENT RNA POLYMERASE
COVID-19
topic ANTI-COVID-19 DRUGS
ANTI-HIV COMPOUNDS
CORONAVIRUSES
HYPERICIN
MOLECULAR DOCKING
RNA-DEPENDENT RNA POLYMERASE
COVID-19
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Background: Coronavirus disease 2019 (COVID-19) has caused a global pandemic with a high mortality and morbidity rate worldwide. The COVID-19 vaccines that are currently in development or already approved are expected to provide at least some protection against the emerging variants of the virus, but the mutations may reduce the efficacy of the existing vaccines. Purified phytochemicals from medicinal plants provide a helpful framework for discovering new therapeutic leads as they have long been employed in traditional medicine to treat many disorders. Objective: The objectives of the study are to exploit the anti-HIV bioactive compounds against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through molecular docking studies and to evaluate the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of potential compounds. Methods: Molecular docking was performed to study the interaction of ligands with the target sites of RdRp protein (PDB: 6M71) using AutoDock Vina. The ADMET properties of potential compounds were predicted using the pkCSM platform. Results: A total of 151 phytochemicals derived from the medicinal plants with recognized antiviral activity and 18 anti-HIV drugs were virtually screened against COVID-19 viral RdRp to identify putative inhibitors that facilitate the development of potential anti-COVID-19 drug candidates. The computational studies identified 34 compounds and three drugs inhibiting viral RdRp with binding energies ranging from -10.2 to -8.5 kcal/mol. Among them, five compounds, namely Michellamine B, Quercetin 3-O-(2'',6''-digalloyl)-beta-Dgalactopyranoside, Corilagin, Hypericin, and 1,2,3,4,6-Penta-O-galloyl-beta-D-glucose residues, bound efficiently with the binding site of RdRp. Besides, Lopinavir, Maraviroc, and Remdesivir drugs also inhibited SARS-CoV-2 polymerase. In addition, the ADMET properties of top potential compounds were also predicted in comparison to the drugs. Conclusion: The present study suggested that these potential drug candidates can be further subjected to in vitro and in vivo studies that may help develop effective anti-COVID-19 drugs.
Fil: Murali, Mahadevamurthy. University of Mysore; India
Fil: Gowtham, Hittanahallikoppal Gajendramurthy. University of Mysore; India
Fil: Ansari, Mohammad Azam. Bin Faisal University; Arabia Saudita
Fil: Alomary, Mohammad N.. King Abdulaziz City for Science and Technology; Arabia Saudita
Fil: Alghamdi, Saad. Umm Al qura University; Arabia Saudita
Fil: Almehmadi, Mazen. Taif Universisty; Arabia Saudita
Fil: Singh, Sudarshana Brijesh. University of Mysore; India
Fil: Shilpa, Natarajamurthy. University of Mysore; India
Fil: Aiyaz, Mohammed. University of Mysore; India
Fil: Kalegowda, Nataraj. University of Mysore; India
Fil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; Argentina
Fil: Amruthesh, Kestur Nagaraj. University of Mysore; India
description Background: Coronavirus disease 2019 (COVID-19) has caused a global pandemic with a high mortality and morbidity rate worldwide. The COVID-19 vaccines that are currently in development or already approved are expected to provide at least some protection against the emerging variants of the virus, but the mutations may reduce the efficacy of the existing vaccines. Purified phytochemicals from medicinal plants provide a helpful framework for discovering new therapeutic leads as they have long been employed in traditional medicine to treat many disorders. Objective: The objectives of the study are to exploit the anti-HIV bioactive compounds against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through molecular docking studies and to evaluate the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of potential compounds. Methods: Molecular docking was performed to study the interaction of ligands with the target sites of RdRp protein (PDB: 6M71) using AutoDock Vina. The ADMET properties of potential compounds were predicted using the pkCSM platform. Results: A total of 151 phytochemicals derived from the medicinal plants with recognized antiviral activity and 18 anti-HIV drugs were virtually screened against COVID-19 viral RdRp to identify putative inhibitors that facilitate the development of potential anti-COVID-19 drug candidates. The computational studies identified 34 compounds and three drugs inhibiting viral RdRp with binding energies ranging from -10.2 to -8.5 kcal/mol. Among them, five compounds, namely Michellamine B, Quercetin 3-O-(2'',6''-digalloyl)-beta-Dgalactopyranoside, Corilagin, Hypericin, and 1,2,3,4,6-Penta-O-galloyl-beta-D-glucose residues, bound efficiently with the binding site of RdRp. Besides, Lopinavir, Maraviroc, and Remdesivir drugs also inhibited SARS-CoV-2 polymerase. In addition, the ADMET properties of top potential compounds were also predicted in comparison to the drugs. Conclusion: The present study suggested that these potential drug candidates can be further subjected to in vitro and in vivo studies that may help develop effective anti-COVID-19 drugs.
publishDate 2022
dc.date.none.fl_str_mv 2022-06
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/11336/162959
Murali, Mahadevamurthy; Gowtham, Hittanahallikoppal Gajendramurthy; Ansari, Mohammad Azam; Alomary, Mohammad N.; Alghamdi, Saad; et al.; Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp; Bentham Science Publishers; Current Pharmaceutical Design; 28; 12; 6-2022; 969-980
1381-6128
CONICET Digital
CONICET
url http://hdl.handle.net/11336/162959
identifier_str_mv Murali, Mahadevamurthy; Gowtham, Hittanahallikoppal Gajendramurthy; Ansari, Mohammad Azam; Alomary, Mohammad N.; Alghamdi, Saad; et al.; Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp; Bentham Science Publishers; Current Pharmaceutical Design; 28; 12; 6-2022; 969-980
1381-6128
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.2174/1381612828666220428120939
info:eu-repo/semantics/altIdentifier/url/https://www.eurekaselect.com/article/123019
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 Bentham Science Publishers
publisher.none.fl_str_mv Bentham Science Publishers
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
_version_ 1874774277751832576
score 13.364332

Publicaciones similares