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    Pharmacognosy Communications
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    Pharmacognosy Communications
    retyeyutreu
    Original Article

    Molecular Docking of Seed Bioactives as Dual COX-2 and LOX-3 Inhibitors in Context to Osteoarthritis

    wadmin2By wadmin2July 9, 2018Updated:August 12, 2021No Comments2 Mins Read
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    Lydia Jothi1, Asma Saqib1, Chandrakant Shivappa Karigar1, Shailasree Sekhar2,*
    1Institution of Excellence, Vijnana Bhavana, University of Mysore, Mysuru – 570006, Karnataka, INDIA.
    2Department of Biochemistry, Bangalore University, Bengaluru – 560 056, Karnataka, INDIA.

    Pharmacognosy Communications,2018,8,3,97-102.
    DOI: 10.5530/pc.2018.3.21.
    Published: July 2018
    Type: Original Article

    ABSTRACT

    Introduction: Potent anti-inflammatory seed bioactives through dual inhibition of cyclooxygenase (COX)-2 and lipoxygenase (LOX)-3 were evaluated by a computational approach, routinely used to reduce cost and time in drug discovery. Methods: The strategy employed in this study could be split into the two categories of screening and docking. Results: The analysis resulted in seven Lipinski compliant hits (epicatechin, 3, 4-Dihydroxy phenyl acetic acid, gallic acid, 3, 4-Dihydroxy benzoate, procyanidin, ascorbic acid, oxacyclohexadecan-2-one, 16 ethyl). They were docked to the crystal structure of COX-2; 1PXX and LOX-3; 1JNQ and scored to identify structurally novel ligands that make similar interaction to the known ligands (diclofenac) and many have different interactions with other parts of the binding sites on crystal structure. These ligands were prepared by following the appropriate procedures and in silico molecular docking analysis were performed to by a FleX X tool. 3,4-Dihydroxyphenyl acetic acid and epicatechin had the highest binding energy with hydrogen bonding to crucial SER530 and TYR385 amino acid residues of COX-2. Gallic acid and epicatechin are promising lead compounds for LOX-3 inhibition with a binding pose depicting hydrogen bonding to ASP766, GLN716 and GLN514 were encouraging. In vivo enzyme inhibition studies recorded microgram/mL for 3,4-dihydroxyphenyl acetic acid and epicatechin for inhibiting COX-2 were 28 and 35.25 microgram/ mL respectively in comparison to diclofenac with 1.3 microgram/ mL (p ≤ 0.05). Gallic acid and epicatechin inhibited LOX-3 with IC50 of 25 and 42 microgram/mL respectively in comparison to diclofenac with 1.5 microgram/ mL (p ≤ 0.05). Conclusion: The current data supports the presence of potent bioactives naturally and conclusive proof could be provided by further clinical studies.

    Key words: Cyclooxygenase-2, Lipoxygenase-3, 3, 4-dihydroxyphenyl acetic acid, Epicatechin Gallic acid, Swiss Dock.

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    About Journal
    About Journal

    Pharmacognosy Communications [Phcog Commn.] is a quarterly journal published by Phcog.Net. It is a peer reviewed journal aiming to publish high quality original research articles, methods, techniques and evaluation reports, critical reviews, short communications, commentaries and editorials of all aspects of medicinal plant research. The journal is aimed at a broad readership, publishing articles on all aspects of pharmacognosy, and related fields. The journal aims to increase understanding of pharmacognosy as well as to direct and foster further research through the dissemination of scientific information by the publication of manuscripts. The submission of original contributions in all areas of pharmacognosy are welcome.
    Indexed and Abstracted in : Chemical Abstracts, Excerpta Medica / EMBASE, Google Scholar, CABI Full Text, Ulrich’s International Periodical Directory, ProQuest, Journalseek & Genamics, PhcogBase, EBSCOHost, Academic Search Complete, Open J-Gate, SciACCESS.
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