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    Tytuł:
    4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitrile as a novel anti-Inflammatory scaffold: synthesis, biological evaluation and docking studies
    Autorzy:
    Bharathi, R.
    Santhi, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1075445.pdf
    Data publikacji:
    2019
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    anti-inflammatory
    benzonitrile
    pyrazoles
    spectral IR
    spectral NMR
    Opis:
    A new series, 4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitrile (4a-h), were synthesized and evaluated for in vitro anti-inflammatory activities. The spectral (IR, NMR) and elemental analyses data of the product indicated the formation of new pyrazoles 4a-h. Compound 4e exhibited potent anti-inflammatory property about 85.45 % inhibitions. This value was compared with standard diclofenac sodium. Additionally, molecular docking increased our understanding of their receptor-ligand binding. These results demonstrated that pyrazole derivatives are potential inhibitors. Overall, the results suggest that the pyrazoles 4a-h is important lead compounds for the continuing battle against inflammation.
    Źródło:
    World Scientific News; 2019, 126; 148-162
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis, characterization and docking studies of some novel xanthene derivatives
    Autorzy:
    Bhatt, Aditya H.
    Shah, Viral R.
    Rawal, Rakesh M.
    Powiązania:
    https://bibliotekanauki.pl/articles/1075739.pdf
    Data publikacji:
    2019
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Antimicrobial activity
    Docking studies
    Hantzsch synthesis
    Xanthene
    Opis:
    The synthesis of a novel xanthene derivatives bearing dimedone as an excellent precursor has been achieved by applying one pot three component Hantzsch type condensation. The newly synthesized compounds were characterized by spectral and elemental analyses. All synthesized compounds undergo docking studies and biological screening for antimicrobial activity against Gram-positive bacteria, Gram-negative bacteria and fungal species. Among all the tested compounds, it was found that compound 3c, 3d, 3g and 3h revealed better activities against the Gram-positive rather than the Gram-negative bacteria whereas results of docking studies revealed that compounds 3b, 3g and 3i showed best binding affinity towards ATP binding pocket of Human PIM1 kinase receptor through steric favorable and H-bond interactions.
    Źródło:
    World Scientific News; 2019, 118; 100-114
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Design, molecular docking, drug-likeness, and molecular dynamics studies of 1,2,4-trioxane derivatives as novel Plasmodium falciparum falcipain-2 (FP-2) inhibitors
    Autorzy:
    Ghosh, S.
    Chetia, D.
    Gogoi, N.
    Rudrapal, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/2096418.pdf
    Data publikacji:
    2021
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    1
    2
    4-trioxane
    Plasmodium falciparum
    drug resistance
    molecular docking
    molecular dynamics
    falcipain 2 inhibitors
    Opis:
    Despite significant progress made in drug discovery and development over the past few decades, malaria remains a life-threatening infectious disease across the globe. Because of the widespread emergence of drug-resistant strains of Plasmodium falciparum, the clinical utility of existing drug therapies including Artemisinin-based Combination Therapies (ACTs) in the treatment of malaria has been increasingly limited. It has become a serious health concern which, therefore, necessitates the development of novel drug molecules and/or alternative therapies to combat, particularly resistant P. falciparum. The objective of the present study was to develop 1,2,4-trioxane derivatives as novel antimalarial agents that would be effective against resistant P. falciparum. In our study, 15 new trioxane derivatives were designed by molecular modification of the 1,2,4-trioxane scaffold as possible antimalarial agents. Molecular modeling studies of trioxane derivatives were performed based on the CADD approach using Biovia Discovery Studio (DS) 2018 software. The protein-ligand docking study was performed against P. falciparum falcipain 2 (FP-2) using the simulation-based docking protocol LibDock by the flexible docking method. The assessment of drug-likeness, ADMET properties, and toxicity was also performed. Furthermore, the compounds CC3 and CC7, which showed the best binding affinity against the target P. falciparum FP-2, were investigated by molecular dynamics (MD) simulation studies followed by the calculation of MM-PBSA binding free energy of protein-ligand complexes using DS 2020. Results of the docking study showed that among the 15 compounds, three trioxane derivatives were found to possess promising binding affinity with LibDock scores ranging from 117.16 to 116.90. Drug-likeness, ADMET, and toxicity properties were found to be satisfactory for all the compounds. Among the 15 compounds, two compounds, namely CC3 and CC7, showed the highest binding affinity against FP-2 with LibDock score of 117.166 and 117.200, respectively. The Libdock score of the co-crystal inhibitor was 114.474. MD studies along with MM-PBSA calculations of binding energies further confirmed the antimalarial potential of the compounds CC3 and CC7, with the formation of well-defined and stable receptor-ligand interactions against the P. falciparum FP-2 enzyme. Additionally, the selectivity of trioxane hits identified as potential inhibitors of P. falciparum cysteine protease FP-2 was determined on human cysteine proteases such as cathepsins (Cat K and Cat L), which are host homologous. Finally, it was concluded that the newly designed 1,2,4-trioxane derivatives can be further studied for in vitro and in vivo antimalarial activities for their possible development as potent antimalarial agents effective against resistant P. falciparum
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2021, 102, 3; 257-275
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Novel Aminoketooxime Ligand and Its Cu(II) and Mn(II) Complexes: Synthesis, Characterization and Molecular Docking Studies
    Autorzy:
    Gorgulu, G.
    Cicek, M.
    Dede, B.
    Powiązania:
    https://bibliotekanauki.pl/articles/1029789.pdf
    Data publikacji:
    2018-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    oxime
    dinuclear complex
    antiferromagnetic
    docking
    VEGFR-2
    COX-2
    Opis:
    A novel ligand, N,N"-(4-methyl-1,2-phenylene)bis(2-(biphenyl-4-yl)-N'-hydroxy-2-oxoacetimidamide) (H₂L) with its Cu(II) and Mn(II) complexes were synthesized in this study. All compounds synthesized were also characterized by ¹H- and ¹³C-NMR, the Fourier transform infrared, elemental analysis, inductively coupled plasma optical emission spectrometry, molar conductivity, magnetic susceptibility measurements and thermogravimetric analysis. Vascular endothelial growth factor-2 (VEGFR-2) and cyclooxygenase-2 (COX-2) inhibition is often used as a parameter for being a potent anticancer agent in docking studies. For this purpose, synthesized and characterized ligand was investigated by molecular docking study to test its inhibitory effect against angiogenic factors VEGFR-2 and COX-2.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 2; 250-255
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Antibacterial, DNA photocleavage and molecular docking studies of newly prepared Schiff-based macrocyclic complexes
    Autorzy:
    Mishra, Purti
    Sethi, Pooja
    Kumar Ramasamy, Selva
    Saini, Adesh K.
    Singh Tuli, Hardeep
    Mittal, Divya
    Trehan, Aarti
    Powiązania:
    https://bibliotekanauki.pl/articles/40422849.pdf
    Data publikacji:
    2024-03-30
    Wydawca:
    Uniwersytet Rzeszowski. Wydawnictwo Uniwersytetu Rzeszowskiego
    Tematy:
    anti-bacterial
    DFT
    DNA photocleavage
    molecular docking
    template method
    Opis:
    Introduction and aim. At present, several microbial diseases are prominent and of concern worldwide. The intent of this study was to examine the antibacterial potential of newly synthesized tetradentate macrocyclic complexes against different bacterial strains. The macrocyclic scaffold has gained attention as a biologically active class of supramolecular chemistry due to its unique properties and ability to target various microorganisms. Thus, the goal of the present study was to develop a series of biologically active transition metal-based macrocycles. Material and methods. All macrocyclic compounds were synthesized by a template method and validated by molar conductivity, elemental studies, and spectral and magnetic studies. Antibacterial activities of all metal complexes were evaluated against Escherichia coli (MTCC 739) and Staphylococcus aureus (MTCC 731) bacterial strains by taking ampicillin as a standard reference drug. DNA photocleavage potential was explored using agarose gel electrophoresis. Results. Results revealed the formation of novel macrocyclic complexes via tetra nitrogen bond trapping of metals. Copper complexes have strong potential against S. aureus bacteria as copper and nickel both show good DNA photocleavage potential. Conclusion. The findings endorse the biomedical relevance of these macrocyclic scaffolds, suggesting avenues for further exploration in targeted drug delivery and potential clinical applications. The proposed octahedral geometry for the complexes enhances our understanding of their structural aspects. This research contributes substantively to the field, laying the foundation for future investigations in advanced antimicrobial design and application.
    Źródło:
    European Journal of Clinical and Experimental Medicine; 2024, 22, 1; 154-163
    2544-2406
    2544-1361
    Pojawia się w:
    European Journal of Clinical and Experimental Medicine
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Epitope prediction, modeling, and docking studies for H3L protein as an agent of smallpox
    Autorzy:
    Mohammadi, E.
    Dashty, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/80380.pdf
    Data publikacji:
    2019
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    H3L protein
    smallpox
    epitope
    prediction
    modelling
    bioinformatics
    major histocompatibility complex
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2019, 100, 1
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    2,3-dihydro-quinazolin-4(1H)-one as a fluorescent sensor for Hg2+ ion and its docking studies in cancer treatment
    Autorzy:
    Mohhamadi Ziarani, Ghodsi
    Tahmasebi Ashtiani, Shadi
    Mohajer, Fatemeh
    Badiei, Alireza
    Gaikwad, Sunil V.
    Varma, Rajender S.
    Powiązania:
    https://bibliotekanauki.pl/articles/2175224.pdf
    Data publikacji:
    2022
    Wydawca:
    Towarzystwo Chemii i Inżynierii Ekologicznej
    Tematy:
    2,3-dihydro-quinazolin-4(1H)-one
    fluorescent sensors
    SBA-Pr-SO3H
    Hg2+ ion
    sensors
    sensory fluorescencyjne
    jon Hg2+
    sensory
    Opis:
    The 2,3-dihydro-quinazolin-4(1H)-one was synthesised via the deployment of SBA-Pr-SO3H and its application was explored as a highly selective fluorescent sensor for Hg2+ ion; fluorescence intensity was decreased selectively by Hg2+ ions. Furthermore, this compound also indicated for its superb anti-interference ability among other ions. It is important to mention that this compound could be employed to detect a very low amount of Hg2+ ions, which are highly toxic and general contaminants. The docking study shows that the molecule, 2,3-dihydro-quinazolin-4(1H)-one, is a good inhibitor for the 5ACC enzyme.
    Źródło:
    Chemistry-Didactics-Ecology-Metrology; 2022, 27, 1-2; 25--33
    2084-4506
    Pojawia się w:
    Chemistry-Didactics-Ecology-Metrology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Compositional profiling and molecular docking studies of Eucalyptus polybrachtea essential oil against mucormycosis and aspergillosis
    Autorzy:
    Sharma, Arun Dev
    Kaur, Inderjeet
    Chauhan, Amrita
    Powiązania:
    https://bibliotekanauki.pl/articles/16710066.pdf
    Data publikacji:
    2023
    Wydawca:
    Polska Akademia Nauk. Czasopisma i Monografie PAN
    Tematy:
    aspergillosis
    mucormycosis
    eucalyptus oil
    herbal drug
    Opis:
    Essential oil (EO) from Eucalyptus polybrachtea is used as complementary and traditional medicine worldwide. The present study aimed at compositional profiling of EO and molecular docking of EO’s bioactive compound 1,8 cineole against fungal enzymes involved in the riboflavin synthesis pathway, namely riboflavin synthase (RS), riboflavin biosynthesis protein RibD domain-containing protein (RibD), and 3,4-dihydroxy-2-butanone 4-phosphate synthase (DBPS) as apposite sites for drug designing against aspergillosis and mucormycosis, and in vitro confirmation. The compositional profile of EO was completed by GC-FID analysis. For molecular docking, the Patchdock tool was used. The ligand-enzyme 3-D interactions were examined, and ADMET properties (absorption, distribution, metabolism, excretion, and toxicity) were calculated. GC-FID discovered the occurrence of 1,8 cineole as a major component in EO, which was subsequently used for docking analysis. The docking analysis revealed that 1,8 cineole actively bound to RS, RibD, and DBPS fungal enzymes. The results of the docking studies demonstrated that the ligand 1,8 cineole exhibited H-bond and hydrophobic interactions with RS, RibD, and DBPS fungal enzymes. 1,8 cineole obeyed Lpinsky’s rule and exhibited adequate bioactivity. Wet-lab authentication was achieved by using three fungal strains: Aspergillus niger, Aspergillus oryzae, and Mucor sp. Wet lab results indicated that EO was able to inhibit fungal growth.
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2023, 104, 3; 233-245
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Molecular docking studies on the phytoconstituents as therapeutic leads against SARS-CoV-2
    Molekularne badania dokujące nad zastosowaniem fitoskładników w terapii przeciw SARS-CoV-2
    Autorzy:
    Tiwari, Abhishek
    Tiwari, Varsha
    Verma, Navneet
    Singh, Anita
    Kumar, Manish
    Saini, Vipin
    Sahoo, Biswa Mohan
    Kaushik, Deepak
    Verma, Ravinder
    Sagadevan, Suresh
    Powiązania:
    https://bibliotekanauki.pl/articles/2202611.pdf
    Data publikacji:
    2022
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Chemii Przemysłowej
    Tematy:
    Covid-19
    spike glycoprotein
    AutoDock Vina
    Mpro
    docking
    artemisinin
    withaferin A
    glikoproteina kolca
    dokowanie
    artemizynina
    witaferyna A
    Opis:
    Because of the present pandemic researchers are seeking for phytocandidates that can inhibit or stop SARS-CoV-2. The main protease (Mpro) of SARS-CoV-2 and spike glycoprotein (S) are both suppressed by bioactive compounds found in plants that work by docking them together. The Mpro proteins 6LU7 (complex with an inhibitor N3) and 5C3N (space group C2221) were employed in docking research. PyRx and AutoDock Vina software were used as docking engine. 22 identified phytoconstituents were selected from IMPPAT, a manually curated database, on the basis of their antiviral effects. Docking studies showed that phytoconstituents β-amyrin (-8.4 kcal/mol), withaferin A (-8.3 kcal/mol), oleanolic acid (-7.8 kcal/mol), and patentiflorin A (-8.1 kcal/mol) had the best results against 5C3N Mpro protein whereas kuwanon L (-7.1 kcal/mol), β-amyrin (-6.9 kcal/mol), oleanolic acid (-6.8 kcal/mol), cucurbitacin D (-6.5 kcal/mol), and quercetin (-6.5 kcal/mol) against 6LU7 Mpro protein. All the compounds were examined for their ADMET characteristics using SwissDock. Present research reports that the phytoconstituents along with docking score will be helpful for future drug development against Covid-19.
    W związku z pandemią prowadzone są badania mające na celu znalezienie fitosubstancji, które mogą hamować lub zatrzymywać rozwój SARS-CoV-2. Działanie głównych białek proteazy (Mpro) SARS-CoV-2 i glikoproteiny kolca (S) jest osłabiane przez związki bioaktywne występujące w roślinach poprzez proces dokowania. Do badań dokujących użyto białka Mpro 6LU7 (kompleks z inhibitorem N3) i 5C3N (grupa przestrzenna C2221). Jako silnik dokujący zastosowano PyRx i AutoDock Vina. Zidentyfikowano 22 fitoskładniki wybrane z bazy danych IMPPAT, z uwzględnieniem ich działania przeciwwirusowego. Najbardziej skuteczne w przypadku białka Mpro 5C3N okazały się fitoskładniki β-amyryna (-8,4 kcal/mol), witaferyna A (-8,3 kcal/mol), kwas oleanolowy (-7,8 kcal/mol) i patentifloryna A (-8,1 kcal/mol), a w przypadku białka Mpro 6LU7 kuwanon L (-7,1 kcal/mol), β-amyryna (-6,9 kcal/mol), kwas oleanolowy (-6,8 kcal/mol), kukurbitacyna D (-6,5 kcal/mol) i kwercetyna (-6,5 kcal/mol). Wszystkie substancje zbadano pod kątem ich właściwości ADMET przy użyciu SwissDock. Wykazano, że fitoskładniki mogą być pomocne w pracach nad lekami przeciwko Covid-19.
    Źródło:
    Polimery; 2022, 67, 7-8; 355---374
    0032-2725
    Pojawia się w:
    Polimery
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Virtual screening and docking studies of identified potential drug target: polysaccharide deacetylase in Bacillus anthracis
    Autorzy:
    Zaveri, K.
    Chaitanya, A.K.
    Reddy, I.B.
    Powiązania:
    https://bibliotekanauki.pl/articles/11463.pdf
    Data publikacji:
    2015
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    virtual screening
    drug target
    polysaccharide deacetylase
    Bacillus anthracis
    Opis:
    In recent years, insilico approaches have been predicting novel drug targets. The present day development in pharmaceutics mainly ponders on target based drugs and this has been aided by structure based drug designing and subtractive genomics. In the present study, the computational genome subtraction methodology was applied for identification of novel, potential drug target against Bacillus anthracis, cause of deadly anthrax. The potential drug target identified through subtractive genomics approach was considered as polysaccharide deacetylase. By virtual screening against NCI database and Drugbank chemical libraries, two potential lead molecules were predicted. Further the potential lead molecules and target protein were subjected for docking studies using Autodock.
    Źródło:
    International Letters of Natural Sciences; 2015, 07
    2300-9675
    Pojawia się w:
    International Letters of Natural Sciences
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
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