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Murali, Mahadevamurthy
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Gowtham, Hittanahallikoppal Gajendramurthy
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Shilpa, Natarajamurthy
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Krishnappa, Hemanth Kumar Naguvanahalli
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Ledesma, Ana Estela
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Jain, Anisha S.
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Shati, Ali A.
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Alfaifi, Mohammad Y.
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Elbehairi, Serag Eldin I.
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Achar, Raghu Ram
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Silina, Ekaterina
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Stupin, Victor
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Ortega Castro, Joaquín
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Frau, Juan
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Flores Holguín, Norma
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Amruthesh, Kestur Nagaraj
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Shivamallu, Chandan
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Kollur, Shiva Prasad
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Glossman Mitnik, Daniel
dc.date.available
2023-10-06T14:32:25Z
dc.date.issued
2022-11
dc.identifier.citation
Murali, Mahadevamurthy; Gowtham, Hittanahallikoppal Gajendramurthy; Shilpa, Natarajamurthy; Krishnappa, Hemanth Kumar Naguvanahalli; Ledesma, Ana Estela; et al.; Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies; Molecular Diversity Preservation International; Molecules; 27; 23; 11-2022; 1-16
dc.identifier.issn
1420-3049
dc.identifier.uri
http://hdl.handle.net/11336/214358
dc.description.abstract
The ever-expanding pandemic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has gained attention as COVID-19 and caused an emergency in public health to an unmatched level to date. However, the treatments used are the only options; currently, no effective and licensed medications are available to combat disease transmission, necessitating further research. In the present study, an in silico-based virtual screening of anti-HIV bioactive compounds from medicinal plants was carried out through molecular docking against the main protease (Mpro) (PDB: 6LU7) of SARS-CoV-2, which is a key enzyme responsible for virus replication. A total of 16 anti-HIV compounds were found to have a binding affinity greater than −8.9 kcal/mol out of 150 compounds screened. Pseudohypericin had a high affinity with the energy of −10.2 kcal/mol, demonstrating amino acid residual interactions with LEU141, GLU166, ARG188, and GLN192, followed by Hypericin (−10.1 kcal/mol). Moreover, the ADME (Absorption, Distribution, Metabolism and Excretion) analysis of Pseudohypericin and Hypericin recorded a low bioavailability (BA) score of 0.17 and violated Lipinski’s rule of drug-likeness. The docking and molecular simulations indicated that the quinone compound, Pseudohypericin, could be tested in vitro and in vivo as potent molecules against COVID-19 disease prior to clinical trials.This was also supported by the theoretical and computational studies conducted. The global and local descriptors, which are the underpinnings of Conceptual Density FunctionalTheory (CDFT) have beenpredicted through successful model chemistry, hoping that they could be of help in the comprehension of the chemical reactivity properties of the molecular systems considered in this study.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Molecular Diversity Preservation International
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
ANTI-HIV
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BIOACTIVE COMPOUNDS
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CONCEPTUAL DFT
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MAIN PROTEASE
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SARS-COV-2
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COVID-19
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
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dc.title
Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies
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info:eu-repo/semantics/article
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info:ar-repo/semantics/artículo
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info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-10T10:40:36Z
dc.journal.volume
27
dc.journal.number
23
dc.journal.pagination
1-16
dc.journal.pais
Suiza
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dc.description.fil
Fil: Murali, Mahadevamurthy. University Of Mysore; India
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Fil: Gowtham, Hittanahallikoppal Gajendramurthy. Nrupathunga University; India
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Fil: Shilpa, Natarajamurthy. University Of Mysore; India
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Fil: Krishnappa, Hemanth Kumar Naguvanahalli. University Of Mysore; India
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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
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Fil: Jain, Anisha S.. University Of Mysore; India
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Fil: Shati, Ali A.. King Khalid University; Arabia Saudita
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Fil: Alfaifi, Mohammad Y.. Vacsera Holding Company; Egipto
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Fil: Elbehairi, Serag Eldin I.. Jss Academy Of Higher Education And Research; India
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Fil: Achar, Raghu Ram. Pirogov Russian National Research Medical University; Rusia
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Fil: Silina, Ekaterina. Universitat de Les Illesbalears; España
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Fil: Stupin, Victor. Centro de Investigaciónen Materiales Avanzados; México
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Fil: Ortega Castro, Joaquín. Jss Academy Of Higher Education And Research; India
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Fil: Frau, Juan. Universitat de Les Illesbalears; España
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Fil: Flores Holguín, Norma. Centro de Investigaciónen Materiales Avanzados; México
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Fil: Amruthesh, Kestur Nagaraj. University Of Mysore; India
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Fil: Shivamallu, Chandan. Jss Academy Of Higher Education And Research; India
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Fil: Kollur, Shiva Prasad. University Of Mysore; India
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Fil: Glossman Mitnik, Daniel. Centro de Investigaciónen Materiales Avanzados; México
dc.journal.title
Molecules
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/1420-3049/27/23/8288
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3390/molecules27238288
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