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  1. Article ; Online: In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies.

    Ghate, Sudeep D / Pinto, Larina / Alva, Shivakiran / Srinivasa, Mahendra Gowdru / Vangala, Rajani Kanth / Naik, Prashantha / Revanasiddappa, B C / Rao, R Shyama Prasad

    Molecular diversity

    2024  

    Abstract: The mpox virus (MPXV), a member of the Poxviridae family, which recently appeared outside of the African continent has emerged as a global threat to public health. Given the scarcity of antiviral treatments for mpox disease, there is a pressing need to ... ...

    Abstract The mpox virus (MPXV), a member of the Poxviridae family, which recently appeared outside of the African continent has emerged as a global threat to public health. Given the scarcity of antiviral treatments for mpox disease, there is a pressing need to identify and develop new therapeutics. We investigated 5715 phytochemicals from 266 species available in IMMPAT database as potential inhibitors for six MPXV targets namely thymidylate kinase (A48R), DNA ligase (A50R), rifampicin resistance protein (D13L), palmytilated EEV membrane protein (F13L), viral core cysteine proteinase (I7L), and DNA polymerase (E9L) using molecular docking. The best-performing phytochemicals were also subjected to molecular dynamics (MD) simulations and in silico ADMET analysis. The top phytochemicals were forsythiaside for A48R, ruberythric acid for A50R, theasinensin F for D13L, theasinensin A for F13L, isocinchophyllamine for I7L, and terchebin for E9L. Interestingly, the binding energies of these potential phytochemical inhibitors were far lower than brincidofovir and tecovirimat, the standard drugs used against MPXV, hinting at better binding properties of the former. These findings may pave the way for developing new MPXV inhibitors based on natural product scaffolds. However, they must be further studied to establish their inhibitory efficacy and toxicity in in vitro and in vivo models.
    Language English
    Publishing date 2024-03-22
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1376507-3
    ISSN 1573-501X ; 1381-1991
    ISSN (online) 1573-501X
    ISSN 1381-1991
    DOI 10.1007/s11030-023-10797-2
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4946: Show issues Location:
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  2. Article ; Online: An

    Malkaje, Sindhya / Srinivasa, Mahendra Gowdru / Deshpande N, Shridhar / Navada, Suharsha / Revanasiddappa Bc

    Current drug research reviews

    2022  Volume 15, Issue 1, Page(s) 88–100

    Abstract: Background: Breast cancer is the most commonly diagnosed and major cause of cancer-related deaths in women worldwide. Disruption of the normal regulation of cell cycle progression and proliferation are the major events leading to cancer. Human Polo-like ...

    Abstract Background: Breast cancer is the most commonly diagnosed and major cause of cancer-related deaths in women worldwide. Disruption of the normal regulation of cell cycle progression and proliferation are the major events leading to cancer. Human Polo-like Kinase 1 (PLK1) plays an important role in the regulation of cellular division. High PLK1 expression is observed in various types of cancer including breast cancer. 1,3,4-oxadiazoles are the fivemembered heterocycles, that serve as versatile lead molecules for designing novel anticancer agents and they mainly act by inhibiting various enzymes and kinases.
    Objective: A novel series of 1,3,4-oxadiazole derivatives (A1-A26) were designed and subjected to an in-silico analysis against PLK1 enzyme (PDB ID:1q4k), targeting breast cancer.
    Methods: The chemical structure of each compound (A1-26) was drawn using ChemDraw software. The 3D structure model of protein target (PDB ID:1q4k) was built using the SWISSMODEL server. Molecular docking simulation was performed to determine the designed compound's probable binding mode and affinity towards the protein target (PDB ID:1q4k). The designed compounds were subjected to ADME screening, as well as Prime MM/GBSA simulations using Schrodinger suite 2020-4. Furthermore, the safety profile of compounds was examined through the OSIRIS property explorer program and the results were compared with the standard drugs, 5-fluorouracil and cyclophosphamide.
    Results: Based on the binding affinity scores, the compounds were found selective to target protein 1q4k through hydrogen bonding and hydrophobic interactions. The compounds A11, A12, and A13 were found to have higher G scores and binding free energy values. The ADME screening results were also found to be within the acceptable range. Moreover, the in-silico toxicity prediction assessments suggest that all designed compounds have a low risk of toxicity, and have higher efficiency for the target receptor.
    Conclusion: The study showed that the substitution of electron-donating groups at the various position of the aromatic ring, which is bonded at the second position of the substituted 1,3,4- oxadiazole nucleus resulted in compounds with good binding energy and G score compared to the standard drugs, and hence, they can be further developed as potent PLK1 enzyme inhibitors.
    MeSH term(s) Female ; Humans ; Molecular Docking Simulation ; Oxadiazoles/pharmacology ; Oxadiazoles/chemistry ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Molecular Dynamics Simulation ; Breast Neoplasms
    Chemical Substances Oxadiazoles ; Antineoplastic Agents
    Language English
    Publishing date 2022-08-09
    Publishing country United Arab Emirates
    Document type Journal Article
    ISSN 2589-9783
    ISSN (online) 2589-9783
    DOI 10.2174/2589977514666220821203739
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Novel hybrids of thiazolidinedione-1,3,4-oxadiazole derivatives: synthesis, molecular docking, MD simulations, ADMET study,

    Srinivasa, Mahendra Gowdru / Paithankar, Jagdish Gopal / Saheb Birangal, Sumit Rao / Pai, Aravinda / Pai, Vasudev / Deshpande, Shridhar N / Revanasiddappa, B C

    RSC advances

    2023  Volume 13, Issue 3, Page(s) 1567–1579

    Abstract: As compared to standard medicinal compounds, hybrid molecules that contain multiple biologically active functional groups have greater affinity and efficiency. Hence based on this concept, we predicted that a combination of thiazolidinediones and 1,3,4- ... ...

    Abstract As compared to standard medicinal compounds, hybrid molecules that contain multiple biologically active functional groups have greater affinity and efficiency. Hence based on this concept, we predicted that a combination of thiazolidinediones and 1,3,4-oxadiazoles may enhance α-amylase and α-glucosidase inhibition activity. A series of novel 3-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)thiazolidine-2,5-dione derivatives (5a-5j) were synthesized and characterized using different spectroscopic techniques
    Language English
    Publishing date 2023-01-09
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d2ra07247e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Isolation and characterization of ACE-I inhibitory peptides from ribbonfish for a potential inhibitor of the main protease of SARS-CoV-2: An in silico analysis.

    G Yathisha, Undiganalu / Srinivasa, Mahendra Gowdru / Siddappa Bc, Revana / P Mandal, Subankar / Dixit, Sheshagiri R / Pujar, G V / Bangera Sheshappa, Mamatha

    Proteins

    2021  Volume 90, Issue 4, Page(s) 982–992

    Abstract: Recently, multifunctional fish peptides (FWPs) have gained a lot of attention because of their different biological activities. In the present study, three angiotensin-I converting enzyme (ACE-I) inhibitory peptides [Ala-Pro-Asp-Gly (APDG), Pro-Thr-Arg ( ... ...

    Abstract Recently, multifunctional fish peptides (FWPs) have gained a lot of attention because of their different biological activities. In the present study, three angiotensin-I converting enzyme (ACE-I) inhibitory peptides [Ala-Pro-Asp-Gly (APDG), Pro-Thr-Arg (PTR), and Ala-Asp (AD)] were isolated and characterized from ribbonfish protein hydrolysate (RFPH) and described their mechanism of action on ACE activity. As per the results, peptide PTR showed ≈ 2 and 2.5-fold higher enzyme inhibitory activity (IC
    MeSH term(s) Amino Acid Sequence ; Angiotensin-Converting Enzyme Inhibitors/chemistry ; Binding Sites ; COVID-19/drug therapy ; Fish Proteins/chemistry ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptides/chemistry ; Protein Binding ; Protein Hydrolysates/chemistry ; SARS-CoV-2/drug effects ; Thermodynamics ; Viral Protease Inhibitors/chemistry ; Viral Protease Inhibitors/pharmacology
    Chemical Substances Angiotensin-Converting Enzyme Inhibitors ; Fish Proteins ; Peptides ; Protein Hydrolysates ; Viral Protease Inhibitors
    Language English
    Publishing date 2021-12-13
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 806683-8
    ISSN 1097-0134 ; 0887-3585
    ISSN (online) 1097-0134
    ISSN 0887-3585
    DOI 10.1002/prot.26291
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2291: Show issues Location:
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  5. Article ; Online: Identification of benzothiazole-rhodanine derivatives as α-amylase and α-glucosidase inhibitors: Design, synthesis, in silico, and in vitro analysis.

    Srinivasa, Mahendra Gowdru / Aggarwal, Natasha Naval / Gatpoh, Banylla Felicity Dkhar / Shankar, Madan Kumar / Byadarahalli Ravindranath, Kannika / Gurubasavaraj Veeranna, Pujar / Dixit, Sheshagiri / Mandal, Subhankar P / Bommenahally Ravanappa, Prashantha Kumar / Khanal, Pukar / Bistuvalli Chandrashekarappa, Revanasiddappa

    Journal of molecular recognition : JMR

    2022  Volume 35, Issue 8, Page(s) e2959

    Abstract: A novel series of benzothiazole-rhodanine derivatives (A1-A10) were designed and synthesized, with the aim of developing possible antidiabetic agents and the spectral characterization of these compounds was done using infrared spectroscopy (IR), proton- ... ...

    Abstract A novel series of benzothiazole-rhodanine derivatives (A1-A10) were designed and synthesized, with the aim of developing possible antidiabetic agents and the spectral characterization of these compounds was done using infrared spectroscopy (IR), proton-nuclear magnetic resonance (
    MeSH term(s) Benzothiazoles/pharmacology ; Glycoside Hydrolase Inhibitors/chemistry ; Glycoside Hydrolase Inhibitors/pharmacology ; Hypoglycemic Agents/chemistry ; Molecular Docking Simulation ; Rhodanine/pharmacology ; Structure-Activity Relationship ; alpha-Amylases/metabolism ; alpha-Glucosidases/chemistry ; alpha-Glucosidases/metabolism
    Chemical Substances Benzothiazoles ; Glycoside Hydrolase Inhibitors ; Hypoglycemic Agents ; Rhodanine (7O50LKL2G8) ; alpha-Amylases (EC 3.2.1.1) ; alpha-Glucosidases (EC 3.2.1.20)
    Language English
    Publishing date 2022-04-21
    Publishing country England
    Document type Journal Article
    ZDB-ID 1015084-5
    ISSN 1099-1352 ; 0952-3499
    ISSN (online) 1099-1352
    ISSN 0952-3499
    DOI 10.1002/jmr.2959
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    Zs.A 2954: Show issues Location:
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