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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
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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
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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
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Article ; Online: Associations of Plasma Omega-3 Fatty Acids With Progression and Survival in Pulmonary Fibrosis.

Kim, John S / Ma, Shwu-Fan / Ma, Jennie Z / Huang, Yong / Bonham, Catherine A / Oldham, Justin M / Adegunsoye, Ayodeji / Strek, Mary E / Flaherty, Kevin R / Strickland, Emma / Udofia, Inemesit / Mooney, Joshua J / Ghosh, Shrestha / Maddipati, Krishnarao / Noth, Imre

Chest

2023 Volume 165, Issue 3, Page(s) 621–631

Abstract: Background: Preclinical experiments suggest protective effects of omega-3 fatty acids and their metabolites in lung injury and fibrosis. Whether higher intake of omega-3 fatty acids is associated with disease progression and survival in humans with ... ...

Abstract	Background: Preclinical experiments suggest protective effects of omega-3 fatty acids and their metabolites in lung injury and fibrosis. Whether higher intake of omega-3 fatty acids is associated with disease progression and survival in humans with pulmonary fibrosis is unknown. Research question: What are the associations of plasma omega-3 fatty acid levels (a validated marker of omega-3 nutritional intake) with disease progression and transplant-free survival in pulmonary fibrosis? Study design and methods: Omega-3 fatty acid levels were measured from plasma samples of patients with clinically diagnosed pulmonary fibrosis from the Pulmonary Fibrosis Foundation Patient Registry (n = 150), University of Virginia (n = 58), and University of Chicago (n = 101) cohorts. The N-3 index (docosahexaenoic acid + eicosapentaenoic acid) was the primary exposure variable of interest. Linear-mixed effects models with random intercept and slope were used to examine associations of plasma omega-3 fatty acid levels with changes in FVC and diffusing capacity for carbon monoxide over a period of 12 months. Cox proportional hazards models were used to examine transplant-free survival. Stratified analyses by telomere length were performed in the University of Chicago cohort. Results: Most of the cohort were patients with idiopathic pulmonary fibrosis (88%) and male patients (74%). One-unit increment in log-transformed N-3 index plasma level was associated with a change in diffusing capacity for carbon monoxide of 1.43 mL/min/mm Hg per 12 months (95% CI, 0.46-2.41) and a hazard ratio for transplant-free survival of 0.44 (95% CI, 0.24-0.83). Cardiovascular disease history, smoking, and antifibrotic usage did not significantly modify associations. Omega-3 fatty acid levels were not significantly associated with changes in FVC. Higher eicosapentaenoic acid plasma levels were associated with longer transplant-free survival among University of Chicago participants with shorter telomere length (P value for interaction = .02). Interpretation: Further research is needed to investigate underlying biological mechanisms and whether omega-3 fatty acids are a potential disease-modifying therapy.
MeSH term(s)	Humans ; Male ; Fatty Acids, Omega-3 ; Eicosapentaenoic Acid ; Carbon Monoxide ; Idiopathic Pulmonary Fibrosis ; Disease Progression
Chemical Substances	Fatty Acids, Omega-3 ; Eicosapentaenoic Acid (AAN7QOV9EA) ; Carbon Monoxide (7U1EE4V452)
Language	English
Publishing date	2023-10-20
Publishing country	United States
Document type	Journal Article
ZDB-ID	1032552-9
ISSN	1931-3543 ; 0012-3692
ISSN (online)	1931-3543
ISSN	0012-3692
DOI	10.1016/j.chest.2023.09.035
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Article ; Online: Evaluation of anti-malarial activity and GC–MS finger printing of cannabis

Charles O. Nwonuma / Francis O. Atanu / Nicole C. Okonkwo / Godshelp O. Egharevba / Inemesit A. Udofia / Ikponmwosa O. Evbuomwan / Omokolade O. Alejolowo / Omorefosa O. Osemwegie / Tabitha Adelani-Akande / Festus A. Dogunro

Scientific African, Vol 15, Iss , Pp e01108- (2022)

An in-vivo and in silico approach

2022

Abstract: The development of an effective and affordable malaria treatment drug is required to reduce the number of deaths caused by this disease around the world. The in-vivo anti-malarial activities of Cannabis were investigated, as well as the in-silico ... ...

Abstract	The development of an effective and affordable malaria treatment drug is required to reduce the number of deaths caused by this disease around the world. The in-vivo anti-malarial activities of Cannabis were investigated, as well as the in-silico antimalarial prediction of cannabis GC–MS compounds. Thirty albino mice were divided into six groups of five animals each at random: A, B, C, D, E and F. The animals in all the groups except the normal control group were infected with Plasmodium berghei NK-65 before the commencement of treatment. Each group was treated differently: A is a positive control; B, mice were administered 0.2 ml 2% DMSO with no infection; C, 10 mg/kg BW of chloroquine was administered; Animals in D, E, and F were given 100, 200, and 400 mg/kg BW of ethanolic cannabis leaf extract, respectively. Blood was drawn from the mice's tail, fixed on a slide, and examined under a microscope to determine the parasitaemia level of the infected mice at various intervals during treatment. The animals were sacrificed and blood collected for hematological studies. There was a significant decrease in percentage parasitemia and an increase in percentage inhibition in the treated group compared to infected group. The red blood cell (RBC), platelet, haematocrit (HCT) and percentage weight gain showed a significant increase (P ≤ 0.05) in the treatment groups compared to the infected mice. Tetrahydrocannabivarin showed high binding energy to α/β tubulin protein of Plasmodium falciparum compared to vinblastine. The decrease in parasitaemia percentage could be attributed to tetrahydrocannabivarin's inhibitory action on microtubules, which eventually leads to the cessation of parasite proliferation in RBC.
Keywords	Plasmodium ; Antimalarial ; Infection ; Cannabis extract ; Medicinal plant ; Molecule ; Science ; Q
Subject code	630
Language	English
Publishing date	2022-03-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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

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

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

BMC Complementary Medicine and Therapies, Vol 22, Iss 1, Pp 1-

2022 Volume 13

Abstract: 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 ... ...

Abstract	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	Cannabis ; Antioxidants ; Spermatozoa ; Signal Transduction ; Fertility ; Phytochemicals ; Other systems of medicine ; RZ201-999
Subject code	630
Language	English
Publishing date	2022-08-01T00:00:00Z
Publisher	BMC
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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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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Article ; Online: Rheological Modeling, Spectroscopic and Physicochemical Characterization of Raphia hookeri (RH) Gum Exudate

Nnabuk Okon EDDY / Inemesit UDOFIA / Stephen Eyije ABECHI / Edward OKEY / Anduang ODIONGENYI

Walailak Journal of Science and Technology, Vol 12, Iss

2014 Volume 5

Abstract: Raphia hookeri (RH) gum exudate has been analysed for physical (colour, odour, taste, pH, salinity, turbidity), chemical (solubility in some solvents, proximate/elemental composition, vitamin composition, phytochemicals and anti-nutrients) and ... ...

Abstract	Raphia hookeri (RH) gum exudate has been analysed for physical (colour, odour, taste, pH, salinity, turbidity), chemical (solubility in some solvents, proximate/elemental composition, vitamin composition, phytochemicals and anti-nutrients) and spectroscopic (wavelength of maximum absorption, GCMS, FTIR and SEM) properties. The results obtained from the study revealed that RH gum has the potential for utilization as an emulsifier, a food additive and as a pharmaceutical excipient. Rheological modeling on the gum revealed that the average intrinsic value of the gum, (deduced from Huggins, Kraemer, Tanglerpaibul and Rao models) is approximately 3.0 dl/g. The calculated values of Huggins and Kraemer constants revealed the existence of molecular association in the gum. The gum is found to possess unique rheological properties including absence of degradation/conformational changes, existent of intra and inter molecular interactions, adoption of random coil model and absent of coil overlap transition. RH gum is a shear thinning, non- Newtonian gum with pseudo-plastic behavior. The calculated thermodynamic parameters were comparable to those reported for some food gums. doi:10.14456/WJST.2015.87
Keywords	Raphia hookeri gum ; physicochemical analysis ; rheological modeling ; food additives ; pharmaceutical excipient ; Technology (General) ; T1-995 ; Science (General) ; Q1-390
Subject code	660
Language	English
Publishing date	2014-03-01T00:00:00Z
Publisher	Walailak University
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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