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  1. Article: In silico studies of selected multi-drug targeting against 3CLpro and nsp12 RNA-dependent RNA-polymerase proteins of SARS-CoV-2 and SARS-CoV.

    Udofia, Inemesit A / Gbayo, Kofoworola O / Oloba-Whenu, Oluwakemi A / Ogunbayo, Taofeek B / Isanbor, Chukwuemeka

    Network modeling and analysis in health informatics and bioinformatics

    2021  Volume 10, Issue 1, Page(s) 22

    Abstract: An outbreak of a cluster of viral pneumonia cases, subsequently identified as coronavirus disease 2019 (COVID-19), due to a novel SARS-CoV-2 necessitates an urgent need for a vaccine to prevent infection or an approved medication for a cure. In our in ... ...

    Abstract An outbreak of a cluster of viral pneumonia cases, subsequently identified as coronavirus disease 2019 (COVID-19), due to a novel SARS-CoV-2 necessitates an urgent need for a vaccine to prevent infection or an approved medication for a cure. In our in silico molecular docking study, a total of 173 compounds, including FDA-approved antiviral drugs, with good ADME descriptors, and some other nucleotide analogues were screened. The results show that these compounds demonstrate strong binding affinity for the residues at the active sites of RNA-dependent RNA-polymerase (RdRp) modelled structures and Chymotrypsin
    Supplementary information: The online version contains supplementary material available at 10.1007/s13721-021-00299-2.
    Language English
    Publishing date 2021-03-25
    Publishing country Austria
    Document type Journal Article
    ZDB-ID 2649488-7
    ISSN 2192-6670 ; 2192-6662
    ISSN (online) 2192-6670
    ISSN 2192-6662
    DOI 10.1007/s13721-021-00299-2
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum.

    Udofia, Inemesit A / Ogunbayo, Taofeek B / Oloba-Whenu, Oluwakemi A / Isanbor, Chukwuemeka / Ramasami, Ponnadurai

    Journal of molecular modeling

    2019  Volume 25, Issue 11, Page(s) 342

    Abstract: The local and global reactivity descriptors of substituted dinitroaniline analogues were investigated using M06-2X/6-31 + G(d,p) method. It was observed that ... ...

    Abstract The local and global reactivity descriptors of substituted dinitroaniline analogues were investigated using M06-2X/6-31 + G(d,p) method. It was observed that NH
    MeSH term(s) Animals ; Cattle ; Dinitrobenzenes/metabolism ; Halogens/metabolism ; Hydrophobic and Hydrophilic Interactions ; Molecular Docking Simulation ; Plasmodium falciparum/metabolism ; Tubulin/metabolism
    Chemical Substances Dinitrobenzenes ; Halogens ; Tubulin
    Language English
    Publishing date 2019-11-12
    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/s00894-019-4169-2
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Experimental validation and molecular docking to explore the active components of cannabis in testicular function and sperm quality modulations in rats.

    Nwonuma, Charles O / Nwatu, Victoria C / Mostafa-Hedeab, Gomaa / Adeyemi, Oluyomi S / Alejolowo, Omokolade O / Ojo, Oluwafemi Adeleke / Adah, Sylvanus A / Awakan, Oluwakemi J / Okolie, Charles E / Asogwa, Nnaemeka Tobechukwu / Udofia, Inemesit A / Egharevba, Godshelp O / Aljarba, Nada H / Alkahtani, Saad / Batiha, Gaber El-Saber

    BMC complementary medicine and therapies

    2022  Volume 22, Issue 1, Page(s) 227

    Abstract: Background: Data available support that ninety percent of male infertility cases are due to low sperm counts. There is a scarcity of data on the medicinal effects of cannabis on fertility. This study evaluated testicular function and sperm quality ... ...

    Abstract Background: Data available support that ninety percent of male infertility cases are due to low sperm counts. There is a scarcity of data on the medicinal effects of cannabis on fertility. This study evaluated testicular function and sperm quality modulation with cannabis in rats.
    Methodology: Twenty-five male Wistar rats were randomly grouped into five: A, B, C, and D, each group have 5 rats. A (control): 0.2 ml 2% DMSO, B (vitamin C): 90 mg/kg body weight, C, D, and E were administered: 5 mg/kg, 10 mg/kg and 20 mg/kg body weight of ethanolic leaf extract of cannabis (ELEC) respectively. The rats were sacrificed 24 h after the last day of the 60 day oral administrations. Flavonoids were the predominant phytochemical present in the extract while quercetin, kemferol, silyman and gallic acid were identified.
    Results: The results showed a significant improvement (p < 0.05) in sperm quality and a significant increase in the concentrations of follicle-stimulating hormone, luteinizing hormone, triglycerides, cholesterol, and total protein determination compared to the normal control. Similarly, there was a significant increase (p < 0.05) in the activities of acid phosphatase, alkaline phosphatase, and superoxide dismutase compared to the normal control. RAC-alpha serine/threonine-protein kinase (AKT1)-silymarin complexes (-8.30 kcal/mol) and androgen receptor (AR)-quercetin complexes (9.20 kcal/mol) had the highest affinity.
    Conclusion: The antioxidant effects of the flavonoids in the ethanolic extract of cannabis may have protected testicular and sperm cells from oxidative damage. Biochemical processes and histopathological morphology were preserved by cannabis. The docking prediction suggests that the bioactive principle of cannabis may activate the androgenic receptors. The androgenic receptor modulation may be attributed to silymarin and quercetin.
    MeSH term(s) Animals ; Body Weight ; Cannabis ; Male ; Molecular Docking Simulation ; Plant Extracts ; Quercetin ; Rats ; Rats, Wistar ; Seeds ; Silymarin ; Spermatozoa
    Chemical Substances Plant Extracts ; Silymarin ; Quercetin (9IKM0I5T1E)
    Language English
    Publishing date 2022-08-26
    Publishing country England
    Document type Journal Article
    ISSN 2662-7671
    ISSN (online) 2662-7671
    DOI 10.1186/s12906-022-03704-z
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Correction: Experimental validation and molecular docking to explore the active components of cannabis in testicular function and sperm quality modulations in rats.

    Nwonuma, Charles O / Nwatu, Victoria C / Mostafa-Hedeab, Gomaa / Adeyemi, Oluyomi S / Alejolowo, Omokolade O / Ojo, Oluwafemi Adeleke / Adah, Sylvanus A / Awakan, Oluwakemi J / Okolie, Charles E / Asogwa, Nnaemeka Tobechukwu / Udofia, Inemesit A / Egharevba, Godshelp O / Aljarba, Nada H / Alkahtani, Saad / Batiha, Gaber El-Saber

    BMC complementary medicine and therapies

    2022  Volume 22, Issue 1, Page(s) 260

    Language English
    Publishing date 2022-10-07
    Publishing country England
    Document type Published Erratum
    ISSN 2662-7671
    ISSN (online) 2662-7671
    DOI 10.1186/s12906-022-03731-w
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Experimental validation and molecular docking to explore the active components of cannabis in testicular function and sperm quality modulations in rats

    Nwonuma, Charles O. / Nwatu, Victoria C. / Mostafa-Hedeab, Gomaa / Adeyemi, Oluyomi S. / Alejolowo, Omokolade O. / Ojo, Oluwafemi Adeleke / Adah, Sylvanus A. / Awakan, Oluwakemi J. / Okolie, Charles E. / Asogwa, Nnaemeka Tobechukwu / Udofia, Inemesit A. / Egharevba, Godshelp O. / Aljarba, Nada H. / Alkahtani, Saad / Batiha, Gaber El-Saber

    BMC Complement Med Ther. 2022 Dec., v. 22, no. 1 p.227-227

    2022  

    Abstract: BACKGROUND: Data available support that ninety percent of male infertility cases are due to low sperm counts. There is a scarcity of data on the medicinal effects of cannabis on fertility. This study evaluated testicular function and sperm quality ... ...

    Abstract BACKGROUND: Data available support that ninety percent of male infertility cases are due to low sperm counts. There is a scarcity of data on the medicinal effects of cannabis on fertility. This study evaluated testicular function and sperm quality modulation with cannabis in rats. METHODOLOGY: Twenty-five male Wistar rats were randomly grouped into five: A, B, C, and D, each group have 5 rats. A (control): 0.2 ml 2% DMSO, B (vitamin C): 90 mg/kg body weight, C, D, and E were administered: 5 mg/kg, 10 mg/kg and 20 mg/kg body weight of ethanolic leaf extract of cannabis (ELEC) respectively. The rats were sacrificed 24 h after the last day of the 60 day oral administrations. Flavonoids were the predominant phytochemical present in the extract while quercetin, kemferol, silyman and gallic acid were identified. RESULTS: The results showed a significant improvement (p < 0.05) in sperm quality and a significant increase in the concentrations of follicle-stimulating hormone, luteinizing hormone, triglycerides, cholesterol, and total protein determination compared to the normal control. Similarly, there was a significant increase (p < 0.05) in the activities of acid phosphatase, alkaline phosphatase, and superoxide dismutase compared to the normal control. RAC-alpha serine/threonine-protein kinase (AKT1)-silymarin complexes (-8.30 kcal/mol) and androgen receptor (AR)-quercetin complexes (9.20 kcal/mol) had the highest affinity. CONCLUSION: The antioxidant effects of the flavonoids in the ethanolic extract of cannabis may have protected testicular and sperm cells from oxidative damage. Biochemical processes and histopathological morphology were preserved by cannabis. The docking prediction suggests that the bioactive principle of cannabis may activate the androgenic receptors. The androgenic receptor modulation may be attributed to silymarin and quercetin.
    Keywords acid phosphatase ; alkaline phosphatase ; androgen receptors ; antioxidants ; ascorbic acid ; body weight ; cholesterol ; complement ; follicle-stimulating hormone ; gallic acid ; histopathology ; leaf extracts ; luteinizing hormone ; male sterility ; males ; prediction ; protein content ; quercetin ; silymarin ; sperm quality ; superoxide dismutase ; testes
    Language English
    Dates of publication 2022-12
    Size p. 227.
    Publishing place BioMed Central
    Document type Article ; Online
    ISSN 2662-7671
    DOI 10.1186/s12906-022-03704-z
    Database NAL-Catalogue (AGRICOLA)

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