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    <pageLast>3430</pageLast>
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    <issue>5</issue>
    <volume>7</volume>
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    <title language="eng">Inhibition of Human Colorectal Cancer by a Natural Product 7-Acetylhorminone and Interactions with BSA/HSA: Multispectral Analysis and In Silico and In Vitro Studies</title>
    <abstract language="eng">We have semi-synthesized a natural product 7-acetylhorminone from crude extract of Premna obtusifolia (Indian headache tree), which is active against colorectal cancer after probation through computational screening methods as it passed through the set parameters of pharmacokinetics (most important nonblood–brain barrier permeant) and drug likeliness (e.g., Lipinski’s, Ghose’s, Veber’s rule) which most other phytoconstituents failed to pass combined with docking with EGFR protein which is highly upregulated in the colorectal carcinoma cell. The structure of 7-acetylhorminone was confirmed by single crystal X-ray diffraction studies and 1H NMR, 13C NMR, and COSY studies. To validate the theoretical studies, first, in vitro experiments were carried out against human colorectal carcinoma cell lines (HCT116) which revealed the potent cytotoxic efficacy of 7-acetylhorminone and verified preliminary investigation. Second, the drugability of 7-acetylhorminone interaction with serum albumin proteins (HSA and BSA) is evaluated both theoretically and experimentally via steady-state fluorescence spectroscopic studies, circular dichroism, isothermal titration calorimetry, and molecular docking. In summary, this study reveals the applicability of 7-acetylhorminone as a potent drug candidate or as a combinatorial drug against colorectal cancer.</abstract>
    <parentTitle language="eng">ACS Applied Bio Materials</parentTitle>
    <identifier type="doi">10.1021/acsabm.4c00335</identifier>
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    <author>Sourav Pakrashy</author>
    <author>Souvik Chakraborty</author>
    <author>Sounik Manna</author>
    <author>Juli Nanda Goswami</author>
    <author>Biswajit Bhattacharya</author>
    <author>Franziska Emmerling</author>
    <author>Jishu Mandal</author>
    <author>Sourav Misra</author>
    <author>Sujata Maiti Choudhury</author>
    <author>Mohammad K. Okla</author>
    <author>Adity Bose</author>
    <author>Pawan Kumar Maurya</author>
    <author>Anjoy Majhi</author>
    <author>Malay Dolai</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Molecular docking</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ synthesis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>ADMET</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
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