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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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Protective mechanisms of protocatechuic acid against doxorubicin-induced nephrotoxicity in rat model.

    Molehin, Olorunfemi R / Adeyanju, Anne A / Adefegha, Stephen A / Oyeyemi, Ajibade O / Idowu, Kehinde A

    Journal of basic and clinical physiology and pharmacology

    2019  Volume 30, Issue 4

    Abstract: Background Doxorubicin (DOX) induces toxicity in many tissues/organs, including the heart, kidney and so on. This study was designed to evaluate the modulatory effects of protocatechuic acid (PCA) against DOX-induced nephrotoxicity in rats. Animals were ... ...

    Abstract Background Doxorubicin (DOX) induces toxicity in many tissues/organs, including the heart, kidney and so on. This study was designed to evaluate the modulatory effects of protocatechuic acid (PCA) against DOX-induced nephrotoxicity in rats. Animals were randomly grouped into five groups. Methods Group 1 served as the normal control (CTR). A single dose of DOX at 20 mg/kg was administered intraperitoneally (i.p.) to animals in Group 2. Groups 3 and 4 were pretreated with PCA for 5 days (doses of 10 and 20 mg/kg body weight, respectively) after which DOX was injected (PCA-10 + DOX and PCA-20 + DOX). Group 5 received PCA only at a dose of 20 mg/kg body weight (PCA-20). Results The results revealed significant elevations (p < 0.05) in malondialdehyde content, expressions of inducible nitric oxide (iNOS) and cyclooxygenase-2 (COX2) in the kidney. Likewise, increased serum levels of creatinine and urea of DOX group were observed. A significant decrease (p < 0.05) in glutathione (GSH) level and antioxidant enzymes: superoxide dismutase (SOD), catalase (CAT), glutathione peroxidase (GPx) and glutathione s- transferase (GST) activities in the kidney were observed compared with the control. Pretreatment with PCA (10 and 20 mg/kg, p.o.) for 5 days prior to the i.p. injection of DOX reduced MDA levels, modulated iNOS and COX2 activities and improved kidney function markers as well as oxidative stress parameters. Findings from the histopathology studies confirms the protective effects of PCA on DOX-induced damage on the kidney cells. Conclusions This study has demonstrated the anti-inflammatory and antioxidative properties of PCA, which could be part of its possible protective mechanisms against nephrotoxicity induced by DOX.
    MeSH term(s) Animals ; Antioxidants/pharmacology ; Biomarkers/metabolism ; Creatinine/metabolism ; Disease Models, Animal ; Doxorubicin/adverse effects ; Glutathione/metabolism ; Glutathione Peroxidase/metabolism ; Hydroxybenzoates/pharmacology ; Kidney/drug effects ; Kidney Diseases/chemically induced ; Kidney Diseases/drug therapy ; Malondialdehyde/metabolism ; Nitric Oxide/metabolism ; Oxidative Stress/drug effects ; Protective Agents/pharmacology ; Rats ; Rats, Wistar ; Superoxide Dismutase/metabolism
    Chemical Substances Antioxidants ; Biomarkers ; Hydroxybenzoates ; Protective Agents ; Nitric Oxide (31C4KY9ESH) ; protocatechuic acid (36R5QJ8L4B) ; Malondialdehyde (4Y8F71G49Q) ; Doxorubicin (80168379AG) ; Creatinine (AYI8EX34EU) ; Glutathione Peroxidase (EC 1.11.1.9) ; Superoxide Dismutase (EC 1.15.1.1) ; Glutathione (GAN16C9B8O)
    Language English
    Publishing date 2019-07-08
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1071737-7
    ISSN 2191-0286 ; 0792-6855 ; 0334-1534
    ISSN (online) 2191-0286
    ISSN 0792-6855 ; 0334-1534
    DOI 10.1515/jbcpp-2018-0191
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

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  5. Article ; Online: White butterfly (Clerodendrum volubile) leaf extract protects against carbon tetrachloride-induced hepatotoxicity in rats.

    Molehin, Olorunfemi R / Oloyede, Omotade I / Idowu, Kehinde A / Adeyanju, Anne A / Olowoyeye, Ayorinde O / Tubi, Olusegun I / Komolafe, Olayemi E / Gold, Aanuoluwapo S

    Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie

    2017  Volume 96, Page(s) 924–929

    Abstract: Currently, there is increasing attention towards flavonoids and phenolic compounds of plant origin because of their association with decrease in the incidence of cardiovascular diseases and different types of cancer. The present study investigates the ... ...

    Abstract Currently, there is increasing attention towards flavonoids and phenolic compounds of plant origin because of their association with decrease in the incidence of cardiovascular diseases and different types of cancer. The present study investigates the protective effect of Clerodendrum volubile (C. volubile) methanolic extracts against carbon tetrachloride (CCl
    MeSH term(s) Alanine Transaminase/metabolism ; Animals ; Antioxidants/pharmacology ; Aspartate Aminotransferases/metabolism ; Carbon Tetrachloride/pharmacology ; Chemical and Drug Induced Liver Injury/drug therapy ; Chemical and Drug Induced Liver Injury/metabolism ; Clerodendrum/chemistry ; Flavonoids/pharmacology ; Glutathione/metabolism ; Glutathione Peroxidase/metabolism ; Lipid Peroxidation/drug effects ; Liver/drug effects ; Liver/metabolism ; Male ; Phytotherapy/methods ; Plant Extracts/pharmacology ; Plant Leaves/chemistry ; Protective Agents/pharmacology ; Rats ; Rats, Wistar ; Superoxide Dismutase/metabolism
    Chemical Substances Antioxidants ; Flavonoids ; Plant Extracts ; Protective Agents ; Carbon Tetrachloride (CL2T97X0V0) ; Glutathione Peroxidase (EC 1.11.1.9) ; Superoxide Dismutase (EC 1.15.1.1) ; Aspartate Aminotransferases (EC 2.6.1.1) ; Alanine Transaminase (EC 2.6.1.2) ; Glutathione (GAN16C9B8O)
    Language English
    Publishing date 2017-12
    Publishing country France
    Document type Journal Article
    ZDB-ID 392415-4
    ISSN 1950-6007 ; 0753-3322 ; 0300-0893
    ISSN (online) 1950-6007
    ISSN 0753-3322 ; 0300-0893
    DOI 10.1016/j.biopha.2017.12.005
    Database MEDical Literature Analysis and Retrieval System OnLINE

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