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Article ; Online: Human adenovirus DNA polymerase is evolutionarily and functionally associated with human telomerase reverse transcriptase based on

Fatoki, Toluwase Hezekiah

Frontiers in bioinformatics

2023 Volume 3, Page(s) 1123307

Abstract: Human adenoviruses (HAdVs) are non-enveloped, small double stranded DNA (dsDNA) viruses that cause asymptomatic infections, clinical syndromes and significant susceptibility to infections in immunocompromised people. The aim of the present study was to ... ...

Abstract	Human adenoviruses (HAdVs) are non-enveloped, small double stranded DNA (dsDNA) viruses that cause asymptomatic infections, clinical syndromes and significant susceptibility to infections in immunocompromised people. The aim of the present study was to identify critical host proteins and HAdV hypothetical proteins that could be developed as potential host-viral targets for antiHAdV therapy. Here, the function of selected hypothetical proteins of HAdV based on phylogenetic relationship with the therapeutic targets of antiretroviral drugs of human immunodeficiency virus (HIV) was predicted computationally, and characterized the molecular dynamics and binding affinity of DNA polymerase of HAdV. Thirty-eight hypothetical proteins (HPs) of human adenovirus (HAdV) were used in this study. The results showed that HAdV DNA polymerase (P03261) is related to Human TERT (O14746) and HLA-B (P01889) genes. The protein-protein interaction of human five molecular targets (PNP, TERT, CCR5, HLA-B, and NR1I2) of ARVDs are well-coordinated/networked with CD4, AHR, FKBP4, NR3C1, HSP90AA1, and STUB1 proteins in the anti-HIV infection mechanism. The results showed that the free energy score of abacavir and zidovudine binding to HAdV DNA polymerase are -5.8 and -5.4 kcal mol
Language	English
Publishing date	2023-06-07
Publishing country	Switzerland
Document type	Journal Article
ISSN	2673-7647
ISSN (online)	2673-7647
DOI	10.3389/fbinf.2023.1123307
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Human adenovirus DNA polymerase is evolutionarily and functionally associated with human telomerase reverse transcriptase based on in silico molecular characterization that implicate abacavir and zidovudine

Toluwase Hezekiah Fatoki

Frontiers in Bioinformatics, Vol

2023 Volume 3

Abstract	Human adenoviruses (HAdVs) are non-enveloped, small double stranded DNA (dsDNA) viruses that cause asymptomatic infections, clinical syndromes and significant susceptibility to infections in immunocompromised people. The aim of the present study was to identify critical host proteins and HAdV hypothetical proteins that could be developed as potential host-viral targets for antiHAdV therapy. Here, the function of selected hypothetical proteins of HAdV based on phylogenetic relationship with the therapeutic targets of antiretroviral drugs of human immunodeficiency virus (HIV) was predicted computationally, and characterized the molecular dynamics and binding affinity of DNA polymerase of HAdV. Thirty-eight hypothetical proteins (HPs) of human adenovirus (HAdV) were used in this study. The results showed that HAdV DNA polymerase (P03261) is related to Human TERT (O14746) and HLA-B (P01889) genes. The protein-protein interaction of human five molecular targets (PNP, TERT, CCR5, HLA-B, and NR1I2) of ARVDs are well-coordinated/networked with CD4, AHR, FKBP4, NR3C1, HSP90AA1, and STUB1 proteins in the anti-HIV infection mechanism. The results showed that the free energy score of abacavir and zidovudine binding to HAdV DNA polymerase are −5.8 and −5.4 kcal mol-1 respectively. Also, the control drug, cidofovir and ganciclovir have less binding affinity for DNA polymerase of HAdV when compare to that of abacavir and zidovudine. Similarity was observed in the binding of abacavir and zidovudine to HAdV DNA polymerase (ASP742, ALA743, LEU772, ARG773 and VAL776). In conclusion, combination of abacavir and zidovudine was predicted to be potential therapy for controlling HAdV infection targeting HAdV DNA polymerase.
Keywords	human adenoviruses (HAdVs) ; hypothetical proteins ; antiretroviral drugs ; DNA polymerase ; molecular dynamics and docking ; Computer applications to medicine. Medical informatics ; R858-859.7
Subject code	572
Language	English
Publishing date	2023-06-01T00:00:00Z
Publisher	Frontiers Media S.A.
Document type	Article ; Online
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Article ; Online: Effect of pH on structural dynamics of HMG-CoA reductase and binding affinity to β-sitosterol.

Fatoki, Toluwase Hezekiah

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 10, Page(s) 4398–4404

Abstract: Human 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR; EC 1.1.1.34) catalyzes the conversion of (3S)-hydroxy-3-methylglutaryl-CoA (HMG-CoA) to mevalonic acid, which has been defined as the rate-limiting step in the synthesis of cholesterol and ... ...

Abstract	Human 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR; EC 1.1.1.34) catalyzes the conversion of (3S)-hydroxy-3-methylglutaryl-CoA (HMG-CoA) to mevalonic acid, which has been defined as the rate-limiting step in the synthesis of cholesterol and other isoprenoids, thus playing a critical role in cellular cholesterol homeostasis. In this study, the effect of changing pH on the structural dynamics and binding affinity of HMGCR were investigated by molecular dynamics simulation using OpenMM, and molecular docking using Autodock Vina. The results pinpoint pH 8.0 for optimum structural stability/activity of HMGCR, and the insightful relationships between pH, structural dynamics radius of gyration (Rg) or root mean square deviation (RMSD), and binding affinity of HMGCR. This method will be useful to predict the pH for the uncharacterized human proteins, toward biomedical and biotechnological applicationsCommunicated by Ramaswamy H. Sarma.
MeSH term(s)	Humans ; Oxidoreductases ; Molecular Docking Simulation ; Cholesterol ; Hydrogen-Ion Concentration
Chemical Substances	gamma-sitosterol (5LI01C78DD) ; Oxidoreductases (EC 1.-) ; 3-hydroxy-3-methylglutaryl-coenzyme A (1553-55-5) ; Cholesterol (97C5T2UQ7J)
Language	English
Publishing date	2022-04-26
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2067240
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Article ; Online: A Mini Review of Novel Topoisomerase II Inhibitors as Future Anticancer Agents.

Okoro, Cosmas O / Fatoki, Toluwase Hezekiah

International journal of molecular sciences

2023 Volume 24, Issue 3

Abstract: Several reviews of inhibitors of topoisomerase II have been published, covering research before 2018. Therefore, this review is focused primarily on more recent publications with relevant points from the earlier literature. Topoisomerase II is an ... ...

Abstract	Several reviews of inhibitors of topoisomerase II have been published, covering research before 2018. Therefore, this review is focused primarily on more recent publications with relevant points from the earlier literature. Topoisomerase II is an established target for anticancer drugs, which are further subdivided into poisons and catalytic inhibitors. While most of the topoisomerase II-based drugs in clinical use are mostly topoisomerase II poisons, their mechanism of action has posed severe concern due to DNA damaging potential, including the development of multi-drug resistance. As a result, we are beginning to see a gradual paradigm shift towards non-DNA damaging agents, such as the lesser studied topoisomerase II catalytic inhibitors. In addition, this review describes some novel selective catalytic topoisomerase II inhibitors. The ultimate goal is to bring researchers up to speed by curating and delineating new scaffolds as the leads for the optimization and development of new potent, safe, and selective agents for the treatment of cancer.
MeSH term(s)	Humans ; Topoisomerase II Inhibitors/pharmacology ; Topoisomerase II Inhibitors/therapeutic use ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/therapeutic use ; DNA Topoisomerases, Type II ; Neoplasms/drug therapy ; DNA/therapeutic use ; Topoisomerase I Inhibitors/therapeutic use ; Enzyme Inhibitors/pharmacology
Chemical Substances	Topoisomerase II Inhibitors ; Antineoplastic Agents ; DNA Topoisomerases, Type II (EC 5.99.1.3) ; DNA (9007-49-2) ; Topoisomerase I Inhibitors ; Enzyme Inhibitors
Language	English
Publishing date	2023-01-28
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2019364-6
ISSN	1422-0067 ; 1422-0067 ; 1661-6596
ISSN (online)	1422-0067
ISSN	1422-0067 ; 1661-6596
DOI	10.3390/ijms24032532
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Article ; Online: Biomarketing

Fatoki Toluwase Hezekiah

Scientific Bulletin, Vol 26, Iss 1, Pp 32-

Understanding Brand Perception through Biological Process, and User-Friendly Materials and Platforms

2021 Volume 38

Abstract: The aim of this work is to provide a cogent review of biomarketing. This review work will pave the way for the study of how brand engagement and buying decision could be understood through the biological perspective by holistic and strategic marketing ... ...

Abstract	The aim of this work is to provide a cogent review of biomarketing. This review work will pave the way for the study of how brand engagement and buying decision could be understood through the biological perspective by holistic and strategic marketing communications. The methods used was the mining of relevant literature and websites on marketing with perspective of biology. Biomarketing is an emerging discipline that traverse the fields of social and biological science. Biomarketing pose that the interactions between salespeople and customers can be studied from a biological perspective. The emerging research in marketing studies of buyer–seller interactions has explored the role of genes, hormones, and pleasure and pain processes. Clarity in health communication aid customer understanding of brand information. Future work in biomarketing field would be to investigate the mechanistic association of biomarkers in brain and blood of customers with the brand and the market benefits.
Keywords	biomarketing ; brand perception ; biological process ; social platforms ; communication ; Military Science ; U
Subject code	650
Language	English
Publishing date	2021-06-01T00:00:00Z
Publisher	Sciendo
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A Mini Review of Novel Topoisomerase II Inhibitors as Future Anticancer Agents

Cosmas O. Okoro / Toluwase Hezekiah Fatoki

International Journal of Molecular Sciences, Vol 24, Iss 2532, p

2023 Volume 2532

Abstract	Several reviews of inhibitors of topoisomerase II have been published, covering research before 2018. Therefore, this review is focused primarily on more recent publications with relevant points from the earlier literature. Topoisomerase II is an established target for anticancer drugs, which are further subdivided into poisons and catalytic inhibitors. While most of the topoisomerase II-based drugs in clinical use are mostly topoisomerase II poisons, their mechanism of action has posed severe concern due to DNA damaging potential, including the development of multi-drug resistance. As a result, we are beginning to see a gradual paradigm shift towards non-DNA damaging agents, such as the lesser studied topoisomerase II catalytic inhibitors. In addition, this review describes some novel selective catalytic topoisomerase II inhibitors. The ultimate goal is to bring researchers up to speed by curating and delineating new scaffolds as the leads for the optimization and development of new potent, safe, and selective agents for the treatment of cancer.
Keywords	mini ; topoisomerase II ; catalytic inhibitors ; poisons ; DNA ; salicylate ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2023-01-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Molecular docking, MMGBSA, and ADMET studies of phytoconstituents of

Ajiboye, Basiru Olaitan / Fatoki, Toluwase Hezekiah / Akinnusi, Precious Ayorinde / Ajuwon, Olawale Rasaq / Oyinloye, Babatunji Emmanuel / Jeje, Temitope Olawale / Owolabi, Olutunmise Victoria / Ogedengbe, Oluwatosin O / Genovese, Claudia

Natural product research

2024 , Page(s) 1–9

Abstract: ... O. ... ...

Abstract	O. gratissimum
Language	English
Publishing date	2024-04-22
Publishing country	England
Document type	Journal Article
ZDB-ID	2185747-7
ISSN	1478-6427 ; 1478-6419
ISSN (online)	1478-6427
ISSN	1478-6419
DOI	10.1080/14786419.2024.2344193
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Article ; Online: In Silico Evaluation of the Antioxidant, Anti-Inflammatory, and Dermatocosmetic Activities of Phytoconstituents in Licorice ( Glycyrrhiza glabra L.)

Toluwase Hezekiah Fatoki / Basiru Olaitan Ajiboye / Adeyemi Oladapo Aremu

Cosmetics, Vol 10, Iss 69, p

2023 Volume 69

Abstract: The global demand for herbal cosmetics is vastly increasing due to their health benefits and relative safety. Glycyrrhiza spp. extracts are used in cosmetic preparations due to their skin-whitening, antisensitizing, and anti-inflammatory properties. The ... ...

Abstract	The global demand for herbal cosmetics is vastly increasing due to their health benefits and relative safety. Glycyrrhiza spp. extracts are used in cosmetic preparations due to their skin-whitening, antisensitizing, and anti-inflammatory properties. The aim of this work is to computationally evaluate the bioactive constituents of licorice ( Glycyrrhiza glabra L.) that possess antioxidant, anti-inflammatory, and dermatocosmetic activities, and elucidate the dynamics of their molecular targets. The used methods are skin permeability prediction, target prediction, molecular docking, and molecular dynamic simulation (MDS). The results show that, at a skin permeation cut-off value of −6.0 cm/s, nine phytoconstituents of licorice (furfuraldehyde, glucoliquiritin apioside, glycyrrhizin, isoliquiritin, licopyranocoumarin, licuraside, liquiritigenin, liquiritin, and liquiritin apioside) were workable. Molecular target prediction results indicate probability for tyrosinase, 11- beta -hydroxysteroid dehydrogenase 1 (HSD11B1), monoamine oxidase B, steroid 5-alpha-reductase 1, and cyclo-oxygenase-1. On the basis of molecular docking, glucoliquiritin apioside and glycyrrhizin had the best antioxidant, anti-inflammation, and dermatocosmetic activities. MDS results show that the complexes had good stability, and MMGBSA results indicate that the complexes had satisfactory binding energy. Overall, this study demonstrates that licorice extracts are potential antioxidants that could enhance histological dermal and epidermal properties, and reduce the level of inflammatory and wrinkling markers.
Keywords	skin permeability ; in silico ; pharmacokinetics ; molecular target ; protein–protein interaction ; molecular docking ; Chemistry ; QD1-999
Subject code	541
Language	English
Publishing date	2023-04-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: In Silico Exploration of Metabolically Active Peptides as Potential Therapeutic Agents against Amyotrophic Lateral Sclerosis.

Fatoki, Toluwase Hezekiah / Chukwuejim, Stanley / Udenigwe, Chibuike C / Aluko, Rotimi E

International journal of molecular sciences

2023 Volume 24, Issue 6

Abstract: Amyotrophic lateral sclerosis (ALS) is regarded as a fatal neurodegenerative disease that is featured by progressive damage of the upper and lower motor neurons. To date, over 45 genes have been found to be connected with ALS pathology. The aim of this ... ...

Abstract	Amyotrophic lateral sclerosis (ALS) is regarded as a fatal neurodegenerative disease that is featured by progressive damage of the upper and lower motor neurons. To date, over 45 genes have been found to be connected with ALS pathology. The aim of this work was to computationally identify unique sets of protein hydrolysate peptides that could serve as therapeutic agents against ALS. Computational methods which include target prediction, protein-protein interaction, and peptide-protein molecular docking were used. The results showed that the network of critical ALS-associated genes consists of ATG16L2, SCFD1, VAC15, VEGFA, KEAP1, KIF5A, FIG4, TUBA4A, SIGMAR1, SETX, ANXA11, HNRNPL, NEK1, C9orf72, VCP, RPSA, ATP5B, and SOD1 together with predicted kinases such as AKT1, CDK4, DNAPK, MAPK14, and ERK2 in addition to transcription factors such as MYC, RELA, ZMIZ1, EGR1, TRIM28, and FOXA2. The identified molecular targets of the peptides that support multi-metabolic components in ALS pathogenesis include cyclooxygenase-2, angiotensin I-converting enzyme, dipeptidyl peptidase IV, X-linked inhibitor of apoptosis protein 3, and endothelin receptor ET-A. Overall, the results showed that AGL, APL, AVK, IIW, PVI, and VAY peptides are promising candidates for further study. Future work would be needed to validate the therapeutic properties of these hydrolysate peptides by in vitro and in vivo approaches.
MeSH term(s)	Humans ; Amyotrophic Lateral Sclerosis/drug therapy ; Amyotrophic Lateral Sclerosis/genetics ; Amyotrophic Lateral Sclerosis/metabolism ; Kelch-Like ECH-Associated Protein 1/metabolism ; Molecular Docking Simulation ; Neurodegenerative Diseases ; NF-E2-Related Factor 2/metabolism ; Peptides/pharmacology ; Peptides/metabolism ; Superoxide Dismutase-1/genetics ; DNA Helicases/metabolism ; RNA Helicases/metabolism ; Multifunctional Enzymes/metabolism ; Kinesins/metabolism ; Flavoproteins/metabolism
Chemical Substances	Kelch-Like ECH-Associated Protein 1 ; NF-E2-Related Factor 2 ; Peptides ; Superoxide Dismutase-1 (EC 1.15.1.1) ; SETX protein, human (EC 3.6.1.-) ; DNA Helicases (EC 3.6.4.-) ; RNA Helicases (EC 3.6.4.13) ; Multifunctional Enzymes ; KIF5A protein, human ; Kinesins (EC 3.6.4.4) ; FIG4 protein, human (EC 3.1.3.-) ; Flavoproteins
Language	English
Publishing date	2023-03-18
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2019364-6
ISSN	1422-0067 ; 1422-0067 ; 1661-6596
ISSN (online)	1422-0067
ISSN	1422-0067 ; 1661-6596
DOI	10.3390/ijms24065828
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Article ; Online: In Silico Exploration of Metabolically Active Peptides as Potential Therapeutic Agents against Amyotrophic Lateral Sclerosis

Toluwase Hezekiah Fatoki / Stanley Chukwuejim / Chibuike C. Udenigwe / Rotimi E. Aluko

International Journal of Molecular Sciences, Vol 24, Iss 5828, p

2023 Volume 5828

Abstract	Amyotrophic lateral sclerosis (ALS) is regarded as a fatal neurodegenerative disease that is featured by progressive damage of the upper and lower motor neurons. To date, over 45 genes have been found to be connected with ALS pathology. The aim of this work was to computationally identify unique sets of protein hydrolysate peptides that could serve as therapeutic agents against ALS. Computational methods which include target prediction, protein-protein interaction, and peptide-protein molecular docking were used. The results showed that the network of critical ALS-associated genes consists of ATG16L2, SCFD1, VAC15, VEGFA, KEAP1, KIF5A, FIG4, TUBA4A, SIGMAR1, SETX, ANXA11, HNRNPL, NEK1, C9orf72, VCP, RPSA, ATP5B, and SOD1 together with predicted kinases such as AKT1, CDK4, DNAPK, MAPK14, and ERK2 in addition to transcription factors such as MYC, RELA, ZMIZ1, EGR1, TRIM28, and FOXA2. The identified molecular targets of the peptides that support multi-metabolic components in ALS pathogenesis include cyclooxygenase-2, angiotensin I-converting enzyme, dipeptidyl peptidase IV, X-linked inhibitor of apoptosis protein 3, and endothelin receptor ET-A. Overall, the results showed that AGL, APL, AVK, IIW, PVI, and VAY peptides are promising candidates for further study. Future work would be needed to validate the therapeutic properties of these hydrolysate peptides by in vitro and in vivo approaches.
Keywords	amyotrophic lateral sclerosis ; ALS ; associated genes ; hydrolysate peptides ; pharmacokinetics ; target prediction ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Language	English
Publishing date	2023-03-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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