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  1. Article: An In Silico Functional Analysis of Non-Synonymous Single-Nucleotide Polymorphisms of Bovine

    Ogun, Oluwamayowa Joshua / Soremekun, Opeyemi S / Thaller, Georg / Becker, Doreen

    Pathogens (Basel, Switzerland)

    2023  Volume 12, Issue 4

    Abstract: The sugar molecule N-glycolylneuraminic acid (Neu5Gc) is one of the most common sialic acids discovered in mammals. Cytidine monophospho-N-acetylneuraminic acid hydroxylase (CMAH) catalyses the conversion of N-acetylneuraminic acid (Neu5Ac) to Neu5Gc, ... ...

    Abstract The sugar molecule N-glycolylneuraminic acid (Neu5Gc) is one of the most common sialic acids discovered in mammals. Cytidine monophospho-N-acetylneuraminic acid hydroxylase (CMAH) catalyses the conversion of N-acetylneuraminic acid (Neu5Ac) to Neu5Gc, and it is encoded by the
    Language English
    Publishing date 2023-04-13
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2695572-6
    ISSN 2076-0817
    ISSN 2076-0817
    DOI 10.3390/pathogens12040591
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Update and Potential Opportunities in CBP [Cyclic Adenosine Monophosphate (cAMP) Response Element-Binding Protein (CREB)-Binding Protein] Research Using Computational Techniques.

    Akinsiku, Oluwayimika E / Soremekun, Opeyemi S / Soliman, Mahmoud E S

    The protein journal

    2021  Volume 40, Issue 1, Page(s) 19–27

    Abstract: CBP [cyclic adenosine monophosphate (cAMP) response element-binding protein (CREB)-binding protein] is one of the most researched proteins for its therapeutic function. Several studies have identified its vast functions and interactions with other ... ...

    Abstract CBP [cyclic adenosine monophosphate (cAMP) response element-binding protein (CREB)-binding protein] is one of the most researched proteins for its therapeutic function. Several studies have identified its vast functions and interactions with other transcription factors to initiate cellular signals of survival. In cancer and other diseases such as Alzheimer's, Rubinstein-taybi syndrome, and inflammatory diseases, CBP has been implicated and hence an attractive target in drug design and development. In this review, we explore the various computational techniques that have been used in CBP research, furthermore we identified computational gaps that could be explored to facilitate the development of highly therapeutic CBP inhibitors.
    MeSH term(s) Alzheimer Disease/drug therapy ; Alzheimer Disease/genetics ; Alzheimer Disease/metabolism ; Alzheimer Disease/pathology ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/therapeutic use ; Binding Sites ; CREB-Binding Protein/antagonists & inhibitors ; CREB-Binding Protein/chemistry ; CREB-Binding Protein/genetics ; CREB-Binding Protein/metabolism ; Cyclic AMP/chemistry ; Cyclic AMP/metabolism ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/therapeutic use ; Humans ; Neoplasms/drug therapy ; Neoplasms/genetics ; Neoplasms/metabolism ; Neoplasms/pathology ; Neuroprotective Agents/chemistry ; Neuroprotective Agents/therapeutic use ; Protein Binding ; Protein Interaction Domains and Motifs ; Protein Interaction Mapping ; Protein Structure, Secondary ; Response Elements ; Rubinstein-Taybi Syndrome/drug therapy ; Rubinstein-Taybi Syndrome/genetics ; Rubinstein-Taybi Syndrome/metabolism ; Rubinstein-Taybi Syndrome/pathology
    Chemical Substances Antineoplastic Agents ; Enzyme Inhibitors ; Neuroprotective Agents ; Cyclic AMP (E0399OZS9N) ; CREB-Binding Protein (EC 2.3.1.48) ; CREBBP protein, human (EC 2.3.1.48)
    Language English
    Publishing date 2021-01-04
    Publishing country Netherlands
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 2143071-8
    ISSN 1875-8355 ; 1572-3887
    ISSN (online) 1875-8355
    ISSN 1572-3887
    DOI 10.1007/s10930-020-09951-8
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Identification and classification of differentially expressed genes reveal potential molecular signature associated with SARS-CoV-2 infection in lung adenocarcinomal cells.

    Soremekun, Opeyemi S / Omolabi, Kehinde F / Soliman, Mahmoud E S

    Informatics in medicine unlocked

    2020  Volume 20, Page(s) 100384

    Abstract: Genomic techniques such as next-generation sequencing and microarrays have facilitated the identification and classification of molecular signatures inherent in cells upon viral infection, for possible therapeutic targets. Therefore, in this study, we ... ...

    Abstract Genomic techniques such as next-generation sequencing and microarrays have facilitated the identification and classification of molecular signatures inherent in cells upon viral infection, for possible therapeutic targets. Therefore, in this study, we performed a differential gene expression analysis, pathway enrichment analysis, and gene ontology on RNAseq data obtained from SARS-CoV-2 infected A549 cells. Differential expression analysis revealed that 753 genes were up-regulated while 746 down-regulated. SNORA81, OAS2, SYCP2, LOC100506985, and SNORD35B are the top 5 upregulated genes upon SARS-Cov-2 infection. Expectedly, these genes have been implicated in the immune response to viral assaults. In the Ontology of protein classification, a high percentage of the genes are classified as Gene-specific transcriptional regulator, metabolite interconversion enzyme, and Protein modifying enzymes. Twenty pathways with P-value lower than 0.05 were enriched in the up-regulated genes while 18 pathways are enriched in the down-regulated DEGs. The toll-like receptor signalling pathway is one of the major pathways enriched. This pathway plays an important role in the innate immune system by identifying the pathogen-associated molecular signature emanating from various microorganisms. Taken together, our results present a novel understanding of genes and corresponding pathways upon SARS-Cov-2 infection, and could facilitate the identification of novel therapeutic targets and biomarkers in the treatment of COVID-19.
    Keywords covid19
    Language English
    Publishing date 2020-06-23
    Publishing country England
    Document type Journal Article
    ISSN 2352-9148
    ISSN 2352-9148
    DOI 10.1016/j.imu.2020.100384
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: From a Computational Perspective: Elucidating the Neurotherapeutic and Inhibitory properties of LRRK2 Kinase Domain by a benzothiazole-based compound.

    Subair, Temitayo I / Soremekun, Opeyemi S / Olotu, Fisayo A / Soliman, Mahmoud E S

    Current pharmaceutical biotechnology

    2022  

    Abstract: Background: Parkinson's disease (PD) is one of the most prominent neurodegenerative diseases hence the continual search for viable and effective treatment options. The pathogeny of PD is driven by many key proteins among which is the recently identified ...

    Abstract Background: Parkinson's disease (PD) is one of the most prominent neurodegenerative diseases hence the continual search for viable and effective treatment options. The pathogeny of PD is driven by many key proteins among which is the recently identified Leucine-rich repeated kinase 2 (LRRK2). Going forward, the onus lies on identifying small-molecule inhibitors that can halt its pathogenic involvement, and, importantly, possess the capacity to cross the blood-brain barrier (BBB). Although several compounds have been identified over the past decade for their potencies, a major limitation remains the inability of the majority to cross the blood-brain barrier (BBB). A novel series of benzothiazole-based compounds with varying LRRK2 inhibitory activities were recently synthesized, with one compound 14 (CPD14) that notably inhibited LRRK2 and promoted neuronal progenitor proliferation.
    Methods: Here, we implemented molecular modelling and computational simulation methods to characterize CPD14 inhibitory mechanisms and dynamics against LRRK2. More so, we employed pharmacokinetic parameters to evaluate the biological activity and CNS-suitability of CPD14.
    Results: Molecular dynamics evaluation revealed that CPD14 elicited disruptive effects on the secondary structure of LRRK2, including its catalytic kinase domain. Interaction analyses at the binding site further revealed crucial residues for the affinity binding and stability of CPD14, further supported by a highly favorable binding energy (ΔG). Pharmacokinetic predictions revealed the CNS-suitability of CPD14 based on its adherence to Lipinski's rule of 5 for neurogenic compounds. Also, CPD14 exhibited inhibitory tendencies against transcription proteins such as signal transducer and activation transcription (STAT) protein and STAT3; complementary mechanisms that could account for its in vitro potency.
    Conclusion: These findings, taken together, will aid the pharmacological and pharmacokinetic optimization of novel LRRK2 inhibitors for the treatment of PD.
    Language English
    Publishing date 2022-05-23
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2132197-8
    ISSN 1873-4316 ; 1389-2010
    ISSN (online) 1873-4316
    ISSN 1389-2010
    DOI 10.2174/1389201023666220523153206
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Meta-analysis of African ancestry genome-wide association studies identified novel locus and validates multiple loci associated with kidney function.

    Kintu, Christopher / Soremekun, Opeyemi / Machipisa, Tafadzwa / Mayanja, Richard / Kalyesubula, Robert / Bagaya, Bernard S / Jjingo, Daudi / Chikowore, Tinashe / Fatumo, Segun

    BMC genomics

    2023  Volume 24, Issue 1, Page(s) 496

    Abstract: Despite recent efforts to increase diversity in genome-wide association studies (GWASs), most loci currently associated with kidney function are still limited to European ancestry due to the underlying sample selection bias in available GWASs. We set out ...

    Abstract Despite recent efforts to increase diversity in genome-wide association studies (GWASs), most loci currently associated with kidney function are still limited to European ancestry due to the underlying sample selection bias in available GWASs. We set out to identify susceptibility loci associated with estimated glomerular filtration rate (eGFRcrea) in 80027 individuals of African-ancestry from the UK Biobank (UKBB), Million Veteran Program (MVP), and Chronic Kidney Disease genetics (CKDGen) consortia.We identified 8 lead SNPs, 7 of which were previously associated with eGFR in other populations. We identified one novel variant, rs77408001 which is an intronic variant mapped to the ELN gene. We validated three previously reported loci at GATM-SPATA5L1, SLC15A5 and AGPAT3. Fine-mapping analysis identified variants rs77121243 and rs201602445 as having a 99.9% posterior probability of being causal. Our results warrant designing bigger studies within individuals of African ancestry to gain new insights into the pathogenesis of Chronic Kidney Disease (CKD), and identify genomic variants unique to this ancestry that may influence renal function and disease.
    MeSH term(s) Humans ; Genome-Wide Association Study ; Black People/genetics ; Mutation ; Renal Insufficiency, Chronic/genetics ; Kidney
    Language English
    Publishing date 2023-08-29
    Publishing country England
    Document type Meta-Analysis ; Journal Article
    ZDB-ID 2041499-7
    ISSN 1471-2164 ; 1471-2164
    ISSN (online) 1471-2164
    ISSN 1471-2164
    DOI 10.1186/s12864-023-09601-0
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Structural alterations in the catalytic core of hSIRT2 enzyme predict therapeutic benefits of

    Akawa, Oluwole B / Subair, Temitayo I / Soremekun, Opeyemi S / Olotu, Fisayo A / Soliman, Mahmoud E S

    RSC advances

    2021  Volume 11, Issue 14, Page(s) 8003–8018

    Abstract: Recent studies have shown that inhibition of the hSIRT2 enzyme provides favorable effects in neurodegenerative diseases such as Alzheimer's disease. Prenylated xanthone phytochemicals including α-mangostin, β-mangostin and γ-mangostin obtained ... ...

    Abstract Recent studies have shown that inhibition of the hSIRT2 enzyme provides favorable effects in neurodegenerative diseases such as Alzheimer's disease. Prenylated xanthone phytochemicals including α-mangostin, β-mangostin and γ-mangostin obtained from
    Language English
    Publishing date 2021-02-18
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d0ra10459k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: From genomic variation to protein aberration: Mutational analysis of single nucleotide polymorphism present in ULBP6 gene and implication in immune response.

    Soremekun, Opeyemi S / Soliman, Mahmoud E S

    Computers in biology and medicine

    2019  Volume 111, Page(s) 103354

    Abstract: Background: Genetic polymorphisms have been identified as one of the underlying factors in disease pathogenesis and drug resistance since they account for protein dysfunctionality, or in some cases, aberrancy. This explains the high degree of inactivity ...

    Abstract Background: Genetic polymorphisms have been identified as one of the underlying factors in disease pathogenesis and drug resistance since they account for protein dysfunctionality, or in some cases, aberrancy. This explains the high degree of inactivity that characterizes the polymorphic variants of ULBP6 binding protein, which in turn disrupts its primary interaction with human Natural Killer Group 2-member D (NKG2D) and accounts for an impediment to immuno-surveillance. The possible identification of deleterious non-synonymous Single Nucleotide Polymorphisms (nsSNPs) present in the ULBP6 gene is essential for the development of novel gene therapies to prevent the translation of dysfunctional protein variants.
    Methods/results: In this study, for the first time, we employed an SNP-informatics approach (SNPs retrieval, pathogenic/mutational analysis, phenotypic analysis, and structural analysis) and molecular dynamics techniques to identify and characterize undesirable SNPs coupled with their impact on ULBP6 structural activities relative to dysfunctionality. V52F was predictively pathogenic amongst SNPs studied. Conformational and dynamic studies revealed that in comparison to wildtype ULBP6 (ULBP6
    Conclusion: This study provides a workable paradigm for investigating pathological nsSNPS using computational platforms which findings present ULBP6
    MeSH term(s) Computational Biology ; DNA Mutational Analysis ; Humans ; Membrane Proteins/chemistry ; Membrane Proteins/genetics ; Membrane Proteins/immunology ; Membrane Proteins/metabolism ; Molecular Dynamics Simulation ; Polymorphism, Single Nucleotide/genetics ; Polymorphism, Single Nucleotide/physiology ; Protein Interaction Maps
    Chemical Substances Membrane Proteins ; RAET1L protein, human
    Language English
    Publishing date 2019-07-10
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 127557-4
    ISSN 1879-0534 ; 0010-4825
    ISSN (online) 1879-0534
    ISSN 0010-4825
    DOI 10.1016/j.compbiomed.2019.103354
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Exploring the effect of ritonavir and TMC-310911 on SARS-CoV-2 and SARS-CoV main proteases: potential from a molecular perspective.

    Soremekun, Opeyemi S / Omolabi, Kehinde F / Adewumi, Adeniyi T / Soliman, Mahmoud Es

    Future science OA

    2020  Volume 7, Issue 1, Page(s) FSO640

    Abstract: Aim: As coronavirus (CoV) disease 2019-associated pneumonia spreads globally, there has been an urgent need to combat the spread and develop vaccines.: Materials & methods: We used an integrated computational algorithm to explore the binding ... ...

    Abstract Aim: As coronavirus (CoV) disease 2019-associated pneumonia spreads globally, there has been an urgent need to combat the spread and develop vaccines.
    Materials & methods: We used an integrated computational algorithm to explore the binding mechanism of TMC-310911/ritonavir (RVT) with SARS-CoV-2 and SARS-CoV main proteases.
    Results: RVT and TMC-310911 had favorable interactions with the proteases, and these high interactions are facilitated by some significant residues such as Asn133, Gly195 and Gln192. Our study further implicated two important rings in the structure of RVT as a possible chemical culprit in its therapeutic activity.
    Conclusion: Although there are conflicting clinical results on the therapeutic potency of RVT in the treatment of coronavirus disease 2019, our findings provided molecular insight into the binding mechanism of TMC-310911 and RVT with SARS-CoV-2 and SARS-CoV main proteases.
    Language English
    Publishing date 2020-11-09
    Publishing country England
    Document type Journal Article
    ISSN 2056-5623
    ISSN 2056-5623
    DOI 10.2144/fsoa-2020-0079
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Identification and classification of differentially expressed genes reveal potential molecular signature associated with SARS-CoV-2 infection in lung adenocarcinomal cells

    Soremekun, Opeyemi S. / Omolabi, Kehinde F. / Soliman, Mahmoud E.S.

    Informatics in Medicine Unlocked

    2020  Volume 20, Page(s) 100384

    Keywords covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ISSN 2352-9148
    DOI 10.1016/j.imu.2020.100384
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: An Update on the Pharmacological Usage of Curcumin: Has it Failed in the Drug Discovery Pipeline?

    Olotu, Fisayo / Agoni, Clement / Soremekun, Opeyemi / Soliman, Mahmoud E S

    Cell biochemistry and biophysics

    2020  Volume 78, Issue 3, Page(s) 267–289

    Abstract: The pharmacological propensities of curcumin have been reported in a plethora of pre-clinical and clinical studies. However, innate attributes account for extremely low oral bioavailability which impedes its development as a therapeutic agent. Regardless, ...

    Abstract The pharmacological propensities of curcumin have been reported in a plethora of pre-clinical and clinical studies. However, innate attributes account for extremely low oral bioavailability which impedes its development as a therapeutic agent. Regardless, these drawbacks have not deterred researchers from optimizing its potentials. This review discussed the pharmacokinetic properties of curcumin relative to its outlook as a lead compound in drug discovery. Also, we highlighted therapeutic strategies that have expedited improvements in curcumin oral bioavailability and delivery to target sites over the years. Recent implementations of these strategies were also covered. More research efforts should be directed towards investigating the pharmacokinetic impacts of these novel curcumin formulations in human clinical studies since inter-species disparities could limit the accuracies of animal studies. We envisaged that integrative-clinical research would help determine 'actual' improvements in curcumin pharmacokinetics coupled with suitable administrative routes, optimal dosing, and drug-enzyme or drug-drug interactions. In addition, this could help determine formulations for achieving higher systemic exposure of parent curcumin thereby providing a strong impetus towards the development of curcumin as a drug candidate in disease treatment.
    MeSH term(s) Animals ; Biological Availability ; Curcuma ; Curcumin/pharmacology ; Drug Compounding ; Drug Delivery Systems ; Drug Design ; Drug Discovery ; Drug Interactions ; Humans ; Lipids/chemistry ; Micelles ; Phospholipids/chemistry ; Polymers/chemistry
    Chemical Substances Lipids ; Micelles ; Phospholipids ; Polymers ; Curcumin (IT942ZTH98)
    Language English
    Publishing date 2020-06-05
    Publishing country United States
    Document type Journal Article ; Review
    ZDB-ID 1357904-6
    ISSN 1559-0283 ; 1085-9195
    ISSN (online) 1559-0283
    ISSN 1085-9195
    DOI 10.1007/s12013-020-00922-5
    Database MEDical Literature Analysis and Retrieval System OnLINE

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