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dc.contributor.author
Yoosefian, Mehdi
dc.contributor.author
Moghani, Maryam Zeraati
dc.contributor.author
Juan, Alfredo
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dc.date.available
2023-07-13T13:54:28Z
dc.date.issued
2022-06
dc.identifier.citation
Yoosefian, Mehdi; Moghani, Maryam Zeraati; Juan, Alfredo; In silico evaluation of atazanavir as a potential HIV main protease inhibitor and its comparison with new designed analogs; Elsevier; Computers In Biology And Medicine; 145; 105523; 6-2022; 1-7
dc.identifier.issn
0010-4825
dc.identifier.uri
http://hdl.handle.net/11336/203741
dc.description.abstract
Starting three decades ago and spreading rapidly around the world, acquired immunodeficiency syndrome (AIDS) is an infectious disease distinct from other contagious diseases by its unique ways of transmission. Over the past few decades, research into new drug compounds has been accompanied by extensive advances, and the design and manufacture of drugs that inhibit virus enzymes is one way to combat the AIDS virus. Since blocking enzyme activity can kill a pathogen or correct a metabolic imbalance, the design and use of enzyme inhibitors is a new approach against viruses. We carried out an in-depth analysis of the efficacy of atazanavir and its newly designed analogs as human immunodeficiency virus (HIV) protease inhibitors using molecular docking. The best designed analogs were then compared with atazanavir by the molecular dynamics simulation. The most prom ising results were ultimately found based on the docking analysis for HIV protease. Several exhibited an esti mated free binding energy lower than − 9.45 kcal/mol, indicating better prediction results than the atazanavir. ATV7 inhibitor with antiviral action may be more beneficial for infected patients with HIV. Molecular dynamics analysis and binding energy also showed that the ATV7 drug had more inhibitory ability than the atazanavir drug.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
ATAZANAVIR
dc.subject
HIV PROTEASE
dc.subject
MOLECULAR DYNAMICS
dc.subject
PROTEASE INHIBITOR
dc.subject.classification
Otras Ciencias Físicas
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
In silico evaluation of atazanavir as a potential HIV main protease inhibitor and its comparison with new designed analogs
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-06T21:43:13Z
dc.journal.volume
145
dc.journal.number
105523
dc.journal.pagination
1-7
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Yoosefian, Mehdi. Graduate University of Advanced Technology; Irán
dc.description.fil
Fil: Moghani, Maryam Zeraati. Graduate University of Advanced Technology; Irán
dc.description.fil
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title
Computers In Biology And Medicine
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0010482522003158
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.compbiomed.2022.105523
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