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  1. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. 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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  3. Article: Ambroxol Hydrochloride Inhibits the Interaction between Severe Acute Respiratory Syndrome Coronavirus 2 Spike Protein's Receptor Binding Domain and Recombinant Human ACE2.

    Olaleye, Omonike A / Kaur, Manvir / Onyenaka, Collins C

    bioRxiv : the preprint server for biology

    2020  

    Abstract: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the causative agent of coronavirus disease 2019 (COVID-19), enters the host cells through two main pathways, both involving key interactions between viral envelope-anchored spike glycoprotein ... ...

    Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the causative agent of coronavirus disease 2019 (COVID-19), enters the host cells through two main pathways, both involving key interactions between viral envelope-anchored spike glycoprotein of the novel coronavirus and the host receptor, angiotensin-converting enzyme 2 (ACE2). To date, SARS-CoV-2 has infected up to 26 million people worldwide; yet, there is no clinically approved drug or vaccine available. Therefore, a rapid and coordinated effort to re-purpose clinically approved drugs that prevent or disrupt these critical entry pathways of SARS-CoV-2 spike glycoprotein interaction with human ACE2, could potentially accelerate the identification and clinical advancement of prophylactic and/or treatment options against COVID-19, thus providing possible countermeasures against viral entry, pathogenesis and survival. Herein, we discovered that Ambroxol hydrochloride (AMB), and its progenitor, Bromhexine hydrochloride (BHH), both clinically approved drugs are potent effective modulators of the key interaction between the receptor binding domain (RBD) of SARS-CoV-2 spike protein and human ACE2. We also found that both compounds inhibited SARS-CoV-2 infection-induced cytopathic effect at micromolar concentrations. Therefore, in addition to the known TMPRSS2 activity of BHH; we report for the first time that the BHH and AMB pharmacophore has the capacity to target and modulate yet another key protein-protein interaction essential for the two known SARS-CoV-2 entry pathways into host cells. Altogether, the potent efficacy, excellent safety and pharmacologic profile of both drugs along with their affordability and availability, makes them promising candidates for drug repurposing as possible prophylactic and/or treatment options against SARS-CoV-2 infection.
    Keywords covid19
    Language English
    Publishing date 2020-09-14
    Publishing country United States
    Document type Preprint
    DOI 10.1101/2020.09.13.295691
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Discovery of Clioquinol and analogues as novel inhibitors of Severe Acute Respiratory Syndrome Coronavirus 2 infection, ACE2 and ACE2 - Spike protein interaction

    Olaleye, Omonike A / Kaur, Manvir / Onyenaka, Collins / Adebusuyi, Tolulope

    Heliyon

    2021  Volume 7, Issue 3, Page(s) e06426

    Abstract: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the etiological agent for coronavirus disease 2019 (COVID-19), has resulted in an ongoing pandemic. Presently, there are no clinically approved drugs for COVID-19. Hence, there is an urgent ... ...

    Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the etiological agent for coronavirus disease 2019 (COVID-19), has resulted in an ongoing pandemic. Presently, there are no clinically approved drugs for COVID-19. Hence, there is an urgent need to accelerate the development of effective antivirals. Herein, we discovered Clioquinol (5-chloro-7-iodo-8-quinolinol (CLQ)), a Food and Drug Administration (FDA) approved drug, and two of its analogues (7-bromo-5-chloro-8-hydroxyquinoline (CLBQ14); and 5, 7-Dichloro-8-hydroxyquinoline (CLCQ)) as potent inhibitors of SARS-CoV-2 infection-induced cytopathic effect
    Language English
    Publishing date 2021-03-11
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2021.e06426
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. 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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    Zs.A 2093: Show issues Location:
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  6. 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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    Zs.A 3491: Show issues Location:
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  7. Article: Discovery of Clioquinol and Analogues as Novel Inhibitors of Severe Acute Respiratory Syndrome Coronavirus 2 Infection, ACE2 and ACE2 - Spike Protein Interaction

    Olaleye, Omonike A / Kaur, Manvir / Onyenaka, Collins / Adebusuyi, Tolu

    bioRxiv : the preprint server for biology

    2020  

    Abstract: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the etiological agent for coronavirus disease 2019 (COVID-19), has emerged as an ongoing global pandemic. Presently, there are no clinically approved vaccines nor drugs for COVID-19. Hence, ... ...

    Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the etiological agent for coronavirus disease 2019 (COVID-19), has emerged as an ongoing global pandemic. Presently, there are no clinically approved vaccines nor drugs for COVID-19. Hence, there is an urgent need to accelerate the development of effective antivirals. Here in, we discovered Clioquinol (5-chloro-7-iodo-8-quinolinol (CLQ)), a FDA approved drug and two of its analogues (7-bromo-5-chloro-8-hydroxyquinoline (CLBQ14); and 5, 7-Dichloro-8-hydroxyquinoline (CLCQ)) as potent inhibitors of SARS-CoV-2 infection induced cytopathic effect
    Keywords covid19
    Language English
    Publishing date 2020-08-14
    Publishing country United States
    Document type Preprint
    DOI 10.1101/2020.08.14.250480
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Discovery of Clioquinol and Analogues as Novel Inhibitors of Severe Acute Respiratory Syndrome Coronavirus 2 Infection, ACE2 and ACE2 - Spike Protein Interaction In Vitro

    Olaleye, Omonike A / Kaur, Manvir / Onyenaka, Collins C / Adebusuyi, Tolulope O

    bioRxiv

    Abstract: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the etiological agent for coronavirus disease 2019 (COVID-19), has emerged as an ongoing global pandemic. Presently, there are no clinically approved vaccines nor drugs for COVID-19. Hence, ... ...

    Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the etiological agent for coronavirus disease 2019 (COVID-19), has emerged as an ongoing global pandemic. Presently, there are no clinically approved vaccines nor drugs for COVID-19. Hence, there is an urgent need to accelerate the development of effective antivirals. Here in, we discovered Clioquinol (5-chloro-7-iodo-8-quinolinol (CLQ)), a FDA approved drug and two of its analogues (7-bromo-5-chloro-8-hydroxyquinoline (CLBQ14); and 5, 7-Dichloro-8-hydroxyquinoline (CLCQ)) as potent inhibitors of SARS-CoV-2 infection induced cytopathic effect in vitro. In addition, all three compounds showed potent anti-exopeptidase activity against recombinant human angiotensin converting enzyme 2 (rhACE2) and inhibited the binding of rhACE2 with SARS-CoV-2 Spike (RBD) protein. CLQ displayed the highest potency in the low micromolar range, with its antiviral activity showing strong correlation with inhibition of rhACE2 and rhACE2-RBD interaction. Altogether, our findings provide a new mode of action and molecular target for CLQ and validates this pharmacophore as a promising lead series for clinical development of potential therapeutics for COVID-19.
    Keywords covid19
    Language English
    Publishing date 2020-08-14
    Publisher Cold Spring Harbor Laboratory
    Document type Article ; Online
    DOI 10.1101/2020.08.14.250480
    Database COVID19

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  9. Article: Role of Social Determinants of Health in Widening Maternal and Child Health Disparities in the Era of Covid-19 Pandemic.

    Dongarwar, Deepa / Ajewole, Veronica B / Oduguwa, Emmanuella / Ngujede, Ahone / Harris, Kiydra / Ofili, Theresa U / Olaleye, Omonike A / Salihu, Hamisu M

    International journal of MCH and AIDS

    2020  Volume 9, Issue 3, Page(s) 316–319

    Abstract: We present a conceptual model that describes the social determinants of health (SDOH) pathways contributing to worse outcomes in minority maternal and child health (MCH) populations due to the current COVID-19 pandemic. We used International ... ...

    Abstract We present a conceptual model that describes the social determinants of health (SDOH) pathways contributing to worse outcomes in minority maternal and child health (MCH) populations due to the current COVID-19 pandemic. We used International Classification of Diseases, Tenth Revision, Clinical Modification (ICD-10) codes in the categories Z55-Z65 to identify SDOH that potentially modulate MCH disparities. These SDOH pathways, coupled with pre-existing comorbidities, exert higher-than-expected burden of maternal-fetal morbidity and mortality in minority communities. There is an urgent need for an increased infusion of resources to mitigate the effects of these SDOH and avert permanent truncation in quality and quantity of life among minorities following the COVID-19 pandemic.
    Keywords covid19
    Language English
    Publishing date 2020-07-29
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2715876-7
    ISSN 2161-864X ; 2161-8674
    ISSN (online) 2161-864X
    ISSN 2161-8674
    DOI 10.21106/ijma.398
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  10. Article ; Online: In Vitro

    Rodriguez, Felipe / John, Sarah F / Iniguez, Eva / Montalvo, Sebastian / Michael, Karina / White, Lyndsey / Liang, Dong / Olaleye, Omonike A / Maldonado, Rosa A

    Antimicrobial agents and chemotherapy

    2020  Volume 64, Issue 6

    Abstract: Leishmania ... ...

    Abstract Leishmania major
    MeSH term(s) Aminopeptidases/genetics ; Animals ; Antiprotozoal Agents/pharmacology ; Antiprotozoal Agents/therapeutic use ; Leishmaniasis, Cutaneous/drug therapy ; Methionine ; Mice ; Mice, Inbred BALB C ; Pharmaceutical Preparations
    Chemical Substances Antiprotozoal Agents ; Pharmaceutical Preparations ; Methionine (AE28F7PNPL) ; Aminopeptidases (EC 3.4.11.-)
    Language English
    Publishing date 2020-05-21
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural
    ZDB-ID 217602-6
    ISSN 1098-6596 ; 0066-4804
    ISSN (online) 1098-6596
    ISSN 0066-4804
    DOI 10.1128/AAC.01422-19
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    Einzelsignatur: Show issues

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