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Article: Design of a Multi-Epitope Vaccine against Tuberculosis from

Ruaro-Moreno, Maritriny / Monterrubio-López, Gloria Paulina / Reyes-Gastellou, Abraham / Castelán-Vega, Juan Arturo / Jiménez-Alberto, Alicia / Aparicio-Ozores, Gerardo / Delgadillo-Gutiérrez, Karen / González-Y-Merchand, Jorge Alberto / Ribas-Aparicio, Rosa María

Microorganisms

2023 Volume 11, Issue 7

Abstract: Tuberculosis is a disease caused ... ...

Abstract	Tuberculosis is a disease caused by
Language	English
Publishing date	2023-06-24
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2720891-6
ISSN	2076-2607
ISSN	2076-2607
DOI	10.3390/microorganisms11071647
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Article ; Online: Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors.

Jiménez-Alberto, Alicia / Ribas-Aparicio, Rosa María / Aparicio-Ozores, Gerardo / Castelán-Vega, Juan A

Computational biology and chemistry

2020 Volume 88, Page(s) 107325

Abstract: The global emergency caused by COVID-19 makes the discovery of drugs capable of inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease. Repurposing approved drugs can provide therapeutic alternatives that promise rapid ... ...

Abstract	The global emergency caused by COVID-19 makes the discovery of drugs capable of inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease. Repurposing approved drugs can provide therapeutic alternatives that promise rapid and ample coverage because they have a documented safety record, as well as infrastructure for large-scale production. The main protease of SARS-CoV-2 (Mpro) is an excellent therapeutic target because it is critical for viral replication; however, Mpro has a highly flexible active site that must be considered when performing computer-assisted drug discovery. In this work, potential inhibitors of the main protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening procedure. A total of 4384 drugs, all approved for human use, were screened against three conformers of Mpro. The ligands were further studied through molecular dynamics simulations and binding free energy analysis. A total of nine currently approved molecules are proposed as potential inhibitors of SARS-CoV-2. These molecules can be further tested to speed the development of therapeutics against COVID-19.
MeSH term(s)	Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Betacoronavirus/drug effects ; Betacoronavirus/enzymology ; COVID-19 ; Coronavirus 3C Proteases ; Coronavirus Infections/drug therapy ; Cysteine Endopeptidases/chemistry ; Cysteine Endopeptidases/metabolism ; Drug Evaluation, Preclinical ; Drug Repositioning ; Humans ; Molecular Dynamics Simulation ; Pandemics ; Pneumonia, Viral/drug therapy ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Protein Conformation ; SARS-CoV-2 ; Viral Nonstructural Proteins/antagonists & inhibitors ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
Chemical Substances	Antiviral Agents ; Protease Inhibitors ; Viral Nonstructural Proteins ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
Keywords	covid19
Language	English
Publishing date	2020-06-25
Publishing country	England
Document type	Journal Article
ISSN	1476-928X
ISSN (online)	1476-928X
DOI	10.1016/j.compbiolchem.2020.107325
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Article ; Online: Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target.

Reyes-Gastellou, Abraham / Jiménez-Alberto, Alicia / Castelán-Vega, Juan Arturo / Aparicio-Ozores, Gerardo / Ribas-Aparicio, Rosa María

Journal of molecular modeling

2021 Volume 27, Issue 9, Page(s) 247

Abstract: Among the diseases transmitted by vectors, there are those caused by viruses named arboviruses (arthropod-borne viruses). In past years, viruses transmitted by mosquitoes have been of relevance in global health, such as Chikungunya (CHIKV), Dengue (DENV), ...

Abstract	Among the diseases transmitted by vectors, there are those caused by viruses named arboviruses (arthropod-borne viruses). In past years, viruses transmitted by mosquitoes have been of relevance in global health, such as Chikungunya (CHIKV), Dengue (DENV), and Zika (ZIKV), which have Aedes aegypti as a common vector, thus raising the possibility of multi-infection. Previous reports have described the general structure of RNA-dependent RNA polymerases termed right-hand fold, which is conserved in positive single-stranded RNA viruses. Here, we report a comparison between sequences and the computational structure of RNA-dependent RNA polymerases from CHIKV, DENV, and ZIKV and the conserved sites to be considered for the design of an antiviral drug against the three viruses. We show that the sequential identity between consensus sequences from CHIKV and DENV is 8.1% and the similarity is 15.1%; the identity between CHIKV and ZIKV is 9.3%, and the similarity is 16.6%; and the identity between DENV and ZIKV is 68.6%, and the similarity is 79.2%. Nevertheless, the structural alignment shows that the root-mean-square deviation (RMSD) measurement value in general structure comparison between CHIKV RdRp and ZIKV RdRp was 1.248 Å, RMSD between CHIKV RdRp and DENV RdRp was 1.070 Å, and RMSD between ZIKV RdRp and DENV RdRp was 1.106 Å. Despite the low identity and similarity of CHIKV sequence with DENV and ZIKV, we show that A, B, C, and E motifs are structurally well conserved. These structural similarities offer a window into drug design against these arboviruses giving clues about critical target sites.
MeSH term(s)	Amino Acid Motifs ; Chikungunya virus/chemistry ; Chikungunya virus/genetics ; Dengue Virus/enzymology ; Dengue Virus/genetics ; Humans ; RNA Virus Infections/genetics ; RNA Virus Infections/therapy ; RNA-Dependent RNA Polymerase/chemistry ; RNA-Dependent RNA Polymerase/genetics ; Structural Homology, Protein ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/genetics ; Zika Virus/enzymology ; Zika Virus/genetics
Chemical Substances	Viral Nonstructural Proteins ; nsP4 protein, Chikungunya virus ; RNA-Dependent RNA Polymerase (EC 2.7.7.48)
Language	English
Publishing date	2021-08-13
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1284729-X
ISSN	0948-5023 ; 1610-2940
ISSN (online)	0948-5023
ISSN	1610-2940
DOI	10.1007/s00894-021-04868-0
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Article ; Online: Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors

Jiménez-Alberto, Alicia / Ribas-Aparicio, Rosa María / Aparicio-Ozores, Gerardo / Castelán-Vega, Juan A.

Computational Biology and Chemistry

2020 Volume 88, Page(s) 107325

Keywords	Organic Chemistry ; Biochemistry ; Structural Biology ; Computational Mathematics ; covid19
Language	English
Publisher	Elsevier BV
Publishing country	us
Document type	Article ; Online
ZDB-ID	2110171-1
ISSN	1476-9271
ISSN	1476-9271
DOI	10.1016/j.compbiolchem.2020.107325
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

2024 Volume 16, Issue 2

Abstract: Traditional microbiological methodology is valuable and essential for microbiota composition description and microbe role assignations at different anatomical sites, including cervical and vaginal tissues; that, combined with molecular biology strategies ...

Abstract	Traditional microbiological methodology is valuable and essential for microbiota composition description and microbe role assignations at different anatomical sites, including cervical and vaginal tissues; that, combined with molecular biology strategies and modern identification approaches, could give a better perspective of the microbiome under different circumstances. This pilot work aimed to describe the differences in microbiota composition in non-cancer women and women with cervical cancer through a culturomics approach combining culture techniques with Vitek mass spectrometry and 16S rDNA sequencing. To determine the possible differences, diverse statistical, diversity, and multivariate analyses were applied; the results indicated a different microbiota composition between non-cancer women and cervical cancer patients. The Firmicutes phylum dominated the non-cancer (NC) group, whereas the cervical cancer (CC) group was characterized by the predominance of Firmicutes and Proteobacteria phyla; there was a depletion of lactic acid bacteria, an increase in the diversity of anaerobes, and opportunistic and non-typical human microbiota isolates were present. In this context, we hypothesize and propose a model in which microbial composition and dynamics may be essential for maintaining the balance in the cervical microenvironment or can be pro-oncogenesis microenvironmental mediators in a process called
Language	English
Publishing date	2024-01-11
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2527080-1
ISSN	2072-6694
ISSN	2072-6694
DOI	10.3390/cancers16020314
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Article: Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors

Jiménez-Alberto, Alicia / Ribas-Aparicio, Rosa María / Aparicio-Ozores, Gerardo / Castelán-Vega, Juan A

Comput Biol Chem

Abstract	The global emergency caused by COVID-19 makes the discovery of drugs capable of inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease. Repurposing approved drugs can provide therapeutic alternatives that promise rapid and ample coverage because they have a documented safety record, as well as infrastructure for large-scale production. The main protease of SARS-CoV-2 (Mpro) is an excellent therapeutic target because it is critical for viral replication; however, Mpro has a highly flexible active site that must be considered when performing computer-assisted drug discovery. In this work, potential inhibitors of the main protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening procedure. A total of 4384 drugs, all approved for human use, were screened against three conformers of Mpro. The ligands were further studied through molecular dynamics simulations and binding free energy analysis. A total of nine currently approved molecules are proposed as potential inhibitors of SARS-CoV-2. These molecules can be further tested to speed the development of therapeutics against COVID-19.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #614213
Database	COVID19

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Article ; Online: Characterization and use in neutralization assays of avian influenza codon-optimized H5 and H7 retroviral pseudotypes.

Delgadillo-Gutiérrez, Karen / Castelán-Vega, Juan Arturo / Jiménez-Alberto, Alicia / Fernández-Lizárraga, Mariana Del Carmen / Aparicio-Ozores, Gerardo / Monterrubio-López, Gloria Paulina / Ribas-Aparicio, Rosa María

Journal of virological methods

2021 Volume 300, Page(s) 114391

Abstract: Influenza is a relevant problem for public and animal health, with a significant economic impact. In recent years, outbreaks of avian influenza virus have resulted in devastating losses in the poultry industry worldwide, and although its transmission to ... ...

Abstract	Influenza is a relevant problem for public and animal health, with a significant economic impact. In recent years, outbreaks of avian influenza virus have resulted in devastating losses in the poultry industry worldwide, and although its transmission to humans is very rare, there is always a potential risk for an even more severe outbreak. Currently, vaccination is considered the most effective tool for the control and prevention of influenza infections in both humans and animals. The maintenance of animal welfare and the successful implementation of animal health programs depend on the timely administration of vaccines, which must comply with quality specifications indicated by health authorities; for example, the capability to ensure a minimum antibody titer. The production of viral antigens used in these tests can pose a biosafety risk, and some viral strains can be difficult to grow. Therefore, new biotechnological alternatives are required to overcome these disadvantages. In this study, we produced pseudotypes carrying H5 and H7 hemagglutinins from lowly and highly pathogenic avian influenza viruses. These pseudotypes were used in neutralization assays to detect neutralizing antibodies in avian sera, which were confirmed positive by inhibition of the hemagglutination test. Our results showed that the pseudotype neutralization assay is a viable alternative for the detection of neutralizing antibodies, by demonstrating subtype specificity and requiring reduced biosafety requirements. Therefore, it represents a versatile platform that can facilitate technology transfer protocols between laboratories, and an immediate application in serological tools for quality control of veterinary vaccines against avian influenza.
MeSH term(s)	Animals ; Antibodies, Neutralizing ; Antibodies, Viral ; Codon ; Hemagglutinin Glycoproteins, Influenza Virus/genetics ; Influenza Vaccines ; Influenza in Birds/prevention & control
Chemical Substances	Antibodies, Neutralizing ; Antibodies, Viral ; Codon ; Hemagglutinin Glycoproteins, Influenza Virus ; Influenza Vaccines
Language	English
Publishing date	2021-12-08
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	8013-5
ISSN	1879-0984 ; 0166-0934
ISSN (online)	1879-0984
ISSN	0166-0934
DOI	10.1016/j.jviromet.2021.114391
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Article ; Online: Stability of retroviral pseudotypes carrying the hemagglutinin of avian influenza viruses under various storage conditions.

Delgadillo-Gutiérrez, Karen / Ribas-Aparicio, Rosa María / Jiménez-Alberto, Alicia / Aparicio-Ozores, Gerardo / Castelán-Vega, Juan A

Journal of virological methods

2018 Volume 263, Page(s) 44–49

Abstract: Retroviral pseudotypes are broadly used as safe instruments to mimic the structure and surface of highly pathogenic viruses. They have been employed for the discovery of new drugs, as diagnostic tools in vaccine studies, and part of serological assays. ... ...

Abstract	Retroviral pseudotypes are broadly used as safe instruments to mimic the structure and surface of highly pathogenic viruses. They have been employed for the discovery of new drugs, as diagnostic tools in vaccine studies, and part of serological assays. Because of their widespread use in research and their potential as tools for quality control, it is important to know their shelf life, stability, and best storage conditions. In this study, we produced pseudotypes carrying the lacZ reporter gene and the hemagglutinin (HA) of avian influenza virus subtypes H5 and H7 to investigate their stability under various storage conditions. We produced pseudotypes with titers of approximately 10
MeSH term(s)	Cold Temperature ; Defective Viruses/genetics ; Defective Viruses/physiology ; Genes, Reporter/genetics ; Genetic Vectors/genetics ; Genetic Vectors/physiology ; HEK293 Cells ; Hemagglutinin Glycoproteins, Influenza Virus/genetics ; Humans ; Influenza A virus/genetics ; Lentivirus/genetics ; Lentivirus/physiology
Chemical Substances	Hemagglutinin Glycoproteins, Influenza Virus
Language	English
Publishing date	2018-10-19
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	8013-5
ISSN	1879-0984 ; 0166-0934
ISSN (online)	1879-0984
ISSN	0166-0934
DOI	10.1016/j.jviromet.2018.10.013
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Article ; Online: Pharmaceutical recommendations for therapeutic appropriateness in multiple sclerosis patients.

Sánchez Suárez, María Del Mar / Martín Roldán, Alicia / Cantudo Cuenca, Maria Rosa / Jiménez Morales, Alberto

Farmacia hospitalaria : organo oficial de expresion cientifica de la Sociedad Espanola de Farmacia Hospitalaria

2024

Abstract: Objective: To determine the prevalence of PIMDINAC criteria and to implement pharmacological interventions in a population with multiple sclerosis over 55 years of age.: Methods: Retrospective observational open-label study including patients with ... ...

Title translation	Recomendaciones farmacéuticas de adecuación terapéutica en pacientes con esclerosis múltiple.
Abstract	Objective: To determine the prevalence of PIMDINAC criteria and to implement pharmacological interventions in a population with multiple sclerosis over 55 years of age. Methods: Retrospective observational open-label study including patients with multiple sclerosis aged 55 years and older between December 2022 and February 2023. The main variable determined was the percentage of compliance with the PIMDINAC criteria. Results: Ninety-five patients were included, with the presence of PIMDINAC criteria detected in 67.4%. The most frequently detected criterion was non-adherence to concomitant treatment (84,4%), followed by drug-drug interactions (56.2%) and potentially inappropriate medication (25%). A total of 20 pharmaceutical interventions were performed in 17 patients (17.9%). Potentially inappropriate medication was responsible for 11 interventions, non-adherence for 7 and drug-drug interactions for 2. The 81.8% of interventions were accepted, resulting in the discontinuation of 15 inappropriately prescribed drugs. The prevalence of PIMDINAC criteria in this group of patients is high. The study revealed that PIMDINAC criteria were prevalent in 67.4% of the study population, with polypharmacy playing an important role, suggesting the potential for a multidisciplinary approach, through pharmaceutical interventions to address unnecessary or duplicate treatments.
Language	Spanish
Publishing date	2024-03-26
Publishing country	Spain
Document type	Journal Article
ZDB-ID	1122680-8
ISSN	2171-8695 ; 1130-6343
ISSN (online)	2171-8695
ISSN	1130-6343
DOI	10.1016/j.farma.2024.02.015
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Article ; Online: Characterization and use in neutralization assays of avian influenza codon-optimized H5 and H7 retroviral pseudotypes

Delgadillo-Gutiérrez, Karen / Castelán-Vega, Juan Arturo / Jiménez-Alberto, Alicia / Fernández-Lizárraga, Mariana del Carmen / Aparicio-Ozores, Gerardo / Monterrubio-López, Gloria Paulina / Ribas-Aparicio, Rosa María

Journal of Virological Methods. 2022 Feb., v. 300 p.114391-

2022

Abstract	Influenza is a relevant problem for public and animal health, with a significant economic impact. In recent years, outbreaks of avian influenza virus have resulted in devastating losses in the poultry industry worldwide, and although its transmission to humans is very rare, there is always a potential risk for an even more severe outbreak. Currently, vaccination is considered the most effective tool for the control and prevention of influenza infections in both humans and animals. The maintenance of animal welfare and the successful implementation of animal health programs depend on the timely administration of vaccines, which must comply with quality specifications indicated by health authorities; for example, the capability to ensure a minimum antibody titer. The production of viral antigens used in these tests can pose a biosafety risk, and some viral strains can be difficult to grow. Therefore, new biotechnological alternatives are required to overcome these disadvantages. In this study, we produced pseudotypes carrying H5 and H7 hemagglutinins from lowly and highly pathogenic avian influenza viruses. These pseudotypes were used in neutralization assays to detect neutralizing antibodies in avian sera, which were confirmed positive by inhibition of the hemagglutination test. Our results showed that the pseudotype neutralization assay is a viable alternative for the detection of neutralizing antibodies, by demonstrating subtype specificity and requiring reduced biosafety requirements. Therefore, it represents a versatile platform that can facilitate technology transfer protocols between laboratories, and an immediate application in serological tools for quality control of veterinary vaccines against avian influenza.
Keywords	Influenza A virus ; animal health ; animal welfare ; antibodies ; avian influenza ; biosafety ; birds ; economic impact ; hemagglutination tests ; hemagglutinins ; neutralization ; neutralization tests ; poultry industry ; quality control ; risk ; technology transfer ; vaccination ; Retroviral pseudotypes ; Hemagglutinin ; Neutralization assay ; Neutralizing antibodies ; Veterinary vaccines
Language	English
Dates of publication	2022-02
Publishing place	Elsevier B.V.
Document type	Article ; Online
ZDB-ID	8013-5
ISSN	1879-0984 ; 0166-0934
ISSN (online)	1879-0984
ISSN	0166-0934
DOI	10.1016/j.jviromet.2021.114391
Database	NAL-Catalogue (AGRICOLA)

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