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Article: A computational evaluation of structural stability of omicron and delta mutations of SARS-CoV-2 spike proteins and human ACE-2 interactions.

Idowu, Kehinde A / Onyenaka, Collins / Olaleye, Omonike A

Informatics in medicine unlocked

2022 Volume 33, Page(s) 101074

Abstract: Several more infectious SARS-CoV-2 variants have emerged globally since SARS-CoV-2 pandemic and the discovery of the first D614G variant of SARS-CoV-2 spike proteins in 2020. Delta (B.1.617.2) and Omicron (B.1.1.529) variants have proven to be of major ... ...

Abstract	Several more infectious SARS-CoV-2 variants have emerged globally since SARS-CoV-2 pandemic and the discovery of the first D614G variant of SARS-CoV-2 spike proteins in 2020. Delta (B.1.617.2) and Omicron (B.1.1.529) variants have proven to be of major concern out of all the reported variants, considering their influence on the virus' transmissibility and severity. This study aimed at evaluating the impact of mutations on these two variants on stability and molecular interactions between the viral Spike protein and human angiotensin converting enzyme-2 (hACE-2). The spike proteins receptor binding domain (RBD) was docked with the hACE-2 using HADDOCK servers. To understand and establish the effects of the mutations on the structural stability and flexibility of the RBD-hACE-2 complex, molecular dynamic (MD) simulation of the docked complex was performed and evaluated. The findings from both molecular docking analysis and binding free energy showed that the Omicron (OM) variant has high receptiveness towards hACE-2 versus Delta variant (DT), thereby, responsible for its increase in transmission. The structural stability and flexibility evaluation of variants' systems showed that mutations on DT and OM variants disturbed the stability of either the spike protein or the RBD-hACE-2 complex, with DT variant having greater instability impact. This study, therefore, assumed this obvious instability observed in DT variant might be associated or responsible for the reported severity in DT variant disease over the OM variant disease. This study provides molecular insight into the effects of OM and DT variants on stability and interactions between SARS-CoV-2 protein and hACE-2.
Language	English
Publishing date	2022-09-07
Publishing country	England
Document type	Journal Article
ISSN	2352-9148
ISSN	2352-9148
DOI	10.1016/j.imu.2022.101074
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Article ; Online: Anti-Tuberculosis Potential of OJT008 against Active and Multi-Drug-Resistant Mycobacterium Tuberculosis: In Silico and In Vitro Inhibition of Methionine Aminopeptidase.

Onyenaka, Collins / Idowu, Kehinde A / Ha, Ngan P / Graviss, Edward A / Olaleye, Omonike A

International journal of molecular sciences

2023 Volume 24, Issue 24

Abstract: Despite the recent progress in the diagnosis of tuberculosis (TB), the chemotherapeutic management of TB continues to be challenging. ...

Abstract	Despite the recent progress in the diagnosis of tuberculosis (TB), the chemotherapeutic management of TB continues to be challenging.
MeSH term(s)	Humans ; Mycobacterium tuberculosis ; Nickel/pharmacology ; Aminopeptidases/genetics ; Aminopeptidases/chemistry ; Tuberculosis/microbiology ; Methionyl Aminopeptidases ; Tuberculosis, Multidrug-Resistant/drug therapy ; Metals/pharmacology ; Cobalt/pharmacology ; Antitubercular Agents/chemistry
Chemical Substances	Nickel (7OV03QG267) ; Aminopeptidases (EC 3.4.11.-) ; Methionyl Aminopeptidases (EC 3.4.11.18) ; Metals ; Cobalt (3G0H8C9362) ; Antitubercular Agents
Language	English
Publishing date	2023-12-05
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/ijms242417142
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Article ; Online: Anti-Tuberculosis Potential of OJT008 against Active and Multi-Drug-Resistant Mycobacterium Tuberculosis

Collins Onyenaka / Kehinde A. Idowu / Ngan P. Ha / Edward A. Graviss / Omonike A. Olaleye

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

In Silico and In Vitro Inhibition of Methionine Aminopeptidase

2023 Volume 17142

Abstract: Despite the recent progress in the diagnosis of tuberculosis (TB), the chemotherapeutic management of TB continues to be challenging. Mycobacterium tuberculosis ( Mtb ), the etiological agent of TB, is classified as the 13th leading cause of death ... ...

Abstract	Despite the recent progress in the diagnosis of tuberculosis (TB), the chemotherapeutic management of TB continues to be challenging. Mycobacterium tuberculosis ( Mtb ), the etiological agent of TB, is classified as the 13th leading cause of death globally. In addition, 450,000 people were reported to develop multi-drug-resistant TB globally. The current project focuses on targeting methionine aminopeptidase (MetAP), an essential protein for the viability of Mtb . MetAP is a metalloprotease that catalyzes the excision of the N-terminal methionine (NME) during protein synthesis, allowing the enzyme to be an auspicious target for the development of novel therapeutic agents for the treatment of TB. Mtb possesses two MetAP1 isoforms, MtMetAP1a and MtMetAP1c, which are vital for Mtb viability and, hence, a promising chemotherapeutic target for Mtb therapy. In this study, we cloned and overexpressed recombinant MtMetAP1c. We investigated the in vitro inhibitory effect of the novel MetAP inhibitor, OJT008, on the cobalt ion- and nickel ion-activated MtMetAP1c, and the mechanism of action was elucidated through an in silico approach. The compound’s potency against replicating and multi-drug-resistant (MDR) Mtb strains was also investigated. The induction of the overexpressed recombinant MtMetAP1c was optimized at 8 h with a final concentration of 1 mM Isopropyl β-D-1-thiogalactopyranoside. The average yield from 1 L of Escherichia coli culture for MtMetAP1c was 4.65 mg. A preliminary MtMetAP1c metal dependency screen showed optimum activation with nickel and cobalt ions occurred at 100 µM. The half-maximal inhibitory concentration (IC 50 ) values of OJT008 against MtMetAP1c activated with CoCl 2 and NiCl 2 were 11 µM and 40 µM, respectively. The in silico study showed OJT008 strongly binds to both metal-activated MtMetAP1c, as evidenced by strong molecular interactions and a higher binding score, thereby corroborating our result. This in silico study validated the pharmacophore’s metal specificity. The potency of OJT008 ...
Keywords	tuberculosis ; Mycobacterium tuberculosis ; methionine aminopeptidase (MetAP) ; N-terminal methionine excision (NME) ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2023-12-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: The functional outcome after tumor resection and endoprosthesis around the knee: a systematic review.

Idowu, Oluwaseyi / Oluwadiya, Kehinde / Eyesan, Samuel / Nasser, Mohamad / Maden, Michelle / Abudu, Adesegun

Acta orthopaedica Belgica

2022 Volume 88, Issue 1, Page(s) 73–85

Abstract: The evidence for the functional outcome of endo- prosthetic replacement (EPR) after tumour resection has been from few cohort studies. A scoping search revealed no systematic review on patient reported outcome measures after EPR around the knee. The ... ...

Abstract	The evidence for the functional outcome of endo- prosthetic replacement (EPR) after tumour resection has been from few cohort studies. A scoping search revealed no systematic review on patient reported outcome measures after EPR around the knee. The purpose of this study was to evaluate the functional outcome of distal femoral and proximal tibial EPR after tumour resection. A systematic review was conducted using the PRISMA guidelines. The search identified 2560 articles from MEDLINE, EMBASE, CINAHL, and Web of Science. 36 studies satisfying the selection criteria were included for data synthesis. Pooled analysis was performed for homogenous studies. Narrative synthesis was performed for all the studies due to heterogeneity in methodological and statistical analysis. Amongst the overall patient population of 2930, mean ages ranged from 18-66 years and the mean follow up periods in the studies ranged from 12 - 180 months. The weighted mean functional outcome was similar for patients who had DFEPR and PTEPR. The functional outcome scores of Rotating Hinge Knee implants (RHK) were significantly greater than that for Fixed Hinge Knee implants (FHK). The weighted mean functional outcome scores were higher after cemented fixation and after primary EPR procedures. The current evidence suggests that functional out- come after EPR in the knee is good, and RHK implants are better than FHK implants. Functional outcome after primary EPR was significantly better than following revision EPR, and this underscores the importance of minimising complications at the primary surgery.
MeSH term(s)	Arthroplasty, Replacement, Knee/methods ; Child, Preschool ; Humans ; Infant ; Knee Joint/surgery ; Knee Prosthesis/adverse effects ; Neoplasms ; Prosthesis Failure ; Reoperation/methods ; Treatment Outcome
Language	English
Publishing date	2022-05-05
Publishing country	Belgium
Document type	Journal Article ; Systematic Review
ZDB-ID	210367-9
ISSN	0001-6462 ; 1784-407X
ISSN	0001-6462 ; 1784-407X
DOI	10.52628/88.1.10
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Article ; Online: A molecular dynamics perspective into estrogen receptor inhibition by selective flavonoids as alternative therapeutic options.

Sinyani, Angela / Idowu, Kehinde / Shunmugam, Letitia / Kumalo, Hezekiel Mathambo / Khan, Rene

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 9, Page(s) 4093–4105

Abstract: Zearalenone is an estrogenic mycotoxin which is a common food contaminant and has been implicated in increasing the incidence of carcinogenesis and other reproductive health ailments through the estrogen receptor alpha (ERα) pathway. Competitive ERα ... ...

Abstract	Zearalenone is an estrogenic mycotoxin which is a common food contaminant and has been implicated in increasing the incidence of carcinogenesis and other reproductive health ailments through the estrogen receptor alpha (ERα) pathway. Competitive ERα blockers such as 4-Hydroxytamoxifen (OHT), are synthetic FDA approved drugs which, albeit being an effective anticancer agent, induces life altering side effects. For this reason, there is an increased interest in the use of naturally occurring medicinal plant products such as flavonoids. This study aimed to identity flavonoid ERα inhibitors and provide insights into the mechanism of inhibition using computational techniques. The Molecular Mechanics/Generalized Born Surface Area calculations revealed that quercetrin, hesperidin, epigallocatechin 3-gallate and kaempferol 7-O-glucoside out of 14 flavonoids had higher binding affinity for ERα than OHT. The structural analysis revealed that the binding of the compounds to the receptor lead to dynamic alterations, which induced conformational shift in the structure and orientation of the receptor resulting in stabilised, compact and low energy systems. The results of this study provide imperative information that supports the use of flavonoids in the inhibition of ERα to prevent or ameliorate the consequential adverse effects associated with zearalenone exposure.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Receptors, Estrogen/chemistry ; Estrogen Receptor alpha ; Molecular Dynamics Simulation ; Flavonoids/pharmacology ; Flavonoids/therapeutic use ; Zearalenone/pharmacology ; Estrogens
Chemical Substances	Receptors, Estrogen ; Estrogen Receptor alpha ; Flavonoids ; Zearalenone (5W827M159J) ; Estrogens
Language	English
Publishing date	2022-04-27
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2062786
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Article ; Online: Inhibitory mechanism of clioquinol and its derivatives at the exopeptidase site of human angiotensin-converting enzyme-2 and receptor binding domain of SARS-CoV-2 viral spike.

Kehinde, Idowu A / Egbeyemi, Anu / Kaur, Manvir / Onyenaka, Collins / Adebusuyi, Tolulope / Olaleye, Omonike A

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 7, Page(s) 2992–3001

Abstract: The outbreak of SARS-CoV-2 infections around the world has prompted scientists to explore different approaches to develop therapeutics against COVID-19. This study focused on investigating the mechanism of inhibition of clioquinol (CLQ) and its ... ...

Abstract	The outbreak of SARS-CoV-2 infections around the world has prompted scientists to explore different approaches to develop therapeutics against COVID-19. This study focused on investigating the mechanism of inhibition of clioquinol (CLQ) and its derivatives (7-bromo-5-chloro-8-hydroxyquinoline (CLBQ), 5, 7-Dichloro-8-hydroxyquinoline (CLCQ)) against the viral glycoprotein, and human angiotensin-converting enzyme-2 (hACE-2) involved in SARS-CoV-2 entry. The drugs were docked at the exopeptidase site of hACE-2 and receptor binding domain (RBD) sites of SARS-CoV-2 S
MeSH term(s)	Humans ; SARS-CoV-2 ; Clioquinol ; COVID-19 ; Exopeptidases ; Angiotensins
Chemical Substances	Clioquinol (7BHQ856EJ5) ; Exopeptidases (EC 3.4.-) ; Angiotensins
Language	English
Publishing date	2022-02-26
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2043938
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Article ; Online: Inhibitory mechanism of Ambroxol and Bromhexine Hydrochlorides as potent blockers of molecular interaction between SARS-CoV-2 spike protein and human angiotensin-converting Enzyme-2.

Kehinde, Idowu A / Egbejimi, Anu / Kaur, Manvir / Onyenaka, Collins / Adebusuyi, Tolulope / Olaleye, Omonike A

Journal of molecular graphics & modelling

2022 Volume 114, Page(s) 108201

Abstract: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infects the host cells through interaction of its spike protein with human angiotensin-converting enzyme 2 (hACE-2). High binding affinity between the viral spike protein and host cells hACE-2 ... ...

Abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infects the host cells through interaction of its spike protein with human angiotensin-converting enzyme 2 (hACE-2). High binding affinity between the viral spike protein and host cells hACE-2 receptor has been reported to enhance the viral infection. Thus, the disruption of this molecular interaction will lead to reduction in viral infectivity. This study, therefore, aimed to analyze the inhibitory potentials of two mucolytic drugs; Ambroxol hydrochlorides (AMB) and Bromhexine hydrochlorides (BHH), to serve as potent blockers of these molecular interactions and alters the binding affinity/efficiency between the proteins employing computational techniques. The study examined the effects of binding of each drug at the receptor binding domain (RBD) of the spike protein and the exopeptidase site of hACE-2 on the binding affinity (ΔG
MeSH term(s)	Ambroxol ; Angiotensin-Converting Enzyme 2 ; Angiotensins/metabolism ; Bromhexine ; COVID-19/drug therapy ; Humans ; Protein Binding ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus/chemistry
Chemical Substances	Angiotensins ; Spike Glycoprotein, Coronavirus ; spike protein, SARS-CoV-2 ; Ambroxol (200168S0CL) ; Angiotensin-Converting Enzyme 2 (EC 3.4.17.23) ; Bromhexine (Q1J152VB1P)
Language	English
Publishing date	2022-04-21
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	1396450-1
ISSN	1873-4243 ; 1093-3263
ISSN (online)	1873-4243
ISSN	1093-3263
DOI	10.1016/j.jmgm.2022.108201
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Article ; Online: Influence of

Molehin, Olorunfemi R / Idowu, Kehinde A / Olaoye, Ayonposi B / Fakayode, Aderonke E / Adesua, Oluwatumininu O

Journal of complementary & integrative medicine

2021 Volume 19, Issue 4, Page(s) 937–946

Abstract: Objectives: Doxorubicin (DOX) is a commonly used chemotherapeutic drug. However, its non-target organ toxicities pose a serious problem. This study is to assess the protective role of : Methods: Rats were randomly divided into 5 groups: (a) Control ... ...

Abstract	Objectives: Doxorubicin (DOX) is a commonly used chemotherapeutic drug. However, its non-target organ toxicities pose a serious problem. This study is to assess the protective role of Methods: Rats were randomly divided into 5 groups: (a) Control group rats were given 0.9% NaCl as vehicle, (b) DOX group: A single dose of DOX (25 mg/kg; i.p.) was administered and rats were sacrificed 4 days after DOX injection, while groups (c-e) CVE-treated DOX rat groups were given 125, 250 and 500 mg/kg body weight of extracts orally for 12 consecutive days; 8 days before, and 4 days after the DOX administration. Computational techniques were used to determine the inhibitory activities of the compounds against CBR1. Results: DOX intoxication caused a significant increase (p<0.05) in serum marker enzymes: ALT, AST, ALP, LDH, CK activities. The levels of liver and heart tissues antioxidant parameters: GPx, SOD, CAT, and GSH were significantly (p<0.05) decreased in DOX-intoxicated rats with concomitant elevation of malondialdehyde levels. Pretreatment with CVE reversed the above trends. From the structural analysis, Rutin and RSA exhibited the highest binding free energies against CBR1, and also exhibited structural stability when bound with CBR1. Conclusions: Our study indicates the protective effect of CVE when used in combination with doxorubicin thus improving its chemotherapeutic application via inhibition of CBR-mediated metabolism.
Language	English
Publishing date	2021-05-10
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2197618-1
ISSN	1553-3840 ; 2194-6329
ISSN (online)	1553-3840
ISSN	2194-6329
DOI	10.1515/jcim-2020-0231
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Article ; Online: Characteristics and outcomes of patients hospitalized with COVID-19 at a tertiary hospital in Nigeria.

Adekanmbi, Olukemi / Ilesanmi, Olayinka / Idowu, Olusola / Esan, Arinola / Raji, Yemi R / Fowotade, Adeola / Ogunlade, Olubunmi / Akere, Adegboyega / Ololade, Oluwaseun / Ojifinni, Kehinde / Akinola, Olurotimi / Orunmuyi, Akintunde / Eze, Uwom / Akinmoladun, Victor / Adeoye, Abiodun / Adebiyi, Akindele / Olapade-Olaopa, E Oluwabunmi / Otegbayo, Jesse A / Osungbade, Kayode

African health sciences

2023 Volume 23, Issue 1, Page(s) 72–82

Abstract: Background: Data regarding the features and outcomes of hospitalized COVID-19 patients in Africa are increasingly available.: Objectives: To describe socio-demographic, clinical and laboratory characteristics and outcomes of COVID-19 patients.: ... ...

Abstract	Background: Data regarding the features and outcomes of hospitalized COVID-19 patients in Africa are increasingly available. Objectives: To describe socio-demographic, clinical and laboratory characteristics and outcomes of COVID-19 patients. Methods: A cross-sectional study of 86 adult patients hospitalized with COVID-19 between March and November 2020. Characteristics were described in survivors and non-survivors. Results: Mean age was 60.9±16.1 years, 53(61.6%) were male. Co-morbidities were found in 77(89.5%) patients. On severity, 6(7%) were mild, 23(26.7%) moderate, 51(59.3%) severe and 6(7%) critical. Oxygen saturation and respiratory rate were 71±22% and 38±11/minute in non-survivors and 90±7% and 31±7/minute in survivors respectively (p<0.001, p<0.001)). Overall mortality was 47.7% with no death among patients with mild disease and deaths in all patients with critical disease. Duration of hospitalization was 2.0(1.0-4.5) days in those who died and 12(7.0-15.0) days in those who survived (p<0.001). Of the 42 patients that received dexamethasone, 11(26.2%) died, while 31(73.8%) survived (p=<0.001). Conclusion: Most of the patients had co-morbidities and there was high mortality in patients with severe and critical COVID-19. Mean oxygen saturation was low and respiratory rate high overall. Factors associated with mortality included: Significantly greater hypoxia and tachypnea, less dexamethasone use and shorter hospitalization.
MeSH term(s)	Adult ; Humans ; Male ; Middle Aged ; Aged ; Female ; COVID-19/epidemiology ; COVID-19/therapy ; SARS-CoV-2 ; Tertiary Care Centers ; Nigeria/epidemiology ; Cross-Sectional Studies ; Hospitalization ; Dexamethasone ; Retrospective Studies
Chemical Substances	Dexamethasone (7S5I7G3JQL)
Language	English
Publishing date	2023-07-21
Publishing country	Uganda
Document type	Journal Article
ZDB-ID	2240308-5
ISSN	1729-0503 ; 1680-6905
ISSN (online)	1729-0503
ISSN	1680-6905
DOI	10.4314/ahs.v23i1.9
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Article: The Prevalence and Pattern of Anaemia in Type 2 Diabetics in Ogbomosho, An Urban Community in Southwestern Nigeria.

Olufemi-Aworinde, Kehinde J / Olutogun, Tolulase A / Akande, Joel O / Akande, Roseline O / Odeyemi, Abiona O / Idowu, Olufemi J / Oke, Elizabeth O / Abolarin, Ademola T / Ala, Oluwabukola A

Anemia

2022 Volume 2022, Page(s) 7650015

Abstract: Anaemia is a frequent finding in type 2 diabetes, but it is typically seen with established chronic kidney disease and renal insufficiency. Cases, where anaemia predates renal insufficiency, are associated with a worse prognosis for the type 2 diabetes ... ...

Abstract	Anaemia is a frequent finding in type 2 diabetes, but it is typically seen with established chronic kidney disease and renal insufficiency. Cases, where anaemia predates renal insufficiency, are associated with a worse prognosis for the type 2 diabetes patient and an increased susceptibility to complications. This study aims to determine the prevalence and type of anaemia in persons living with type 2 diabetes without established chronic kidney disease in our environment. The study was a hospital-based cross-sectional study that involved 141 people with known type 2 diabetes as the study group and 140 healthy persons as controls. The study population and the controls were selected using a multistage sampling technique. Data were collected using an interviewer-administered semistructured questionnaire at the Endocrinology clinic, Bowen University Teaching Hospital, Ogbomosho. The data obtained were analyzed using the IBM SPSS version 23.0 (
Language	English
Publishing date	2022-10-26
Publishing country	Egypt
Document type	Journal Article
ZDB-ID	2595393-X
ISSN	2090-1275 ; 2090-1267
ISSN (online)	2090-1275
ISSN	2090-1267
DOI	10.1155/2022/7650015
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