Phcog.Net logo
Submit

BROWSE ALL JOURNALS

    SEE ALL 6 JOURNALS
    Pharmacognosy MagazineNOW IN
    Article

    A Therapeutic Approach to Target Mitochondrial Dysfunction using Molecular Docking Studies: Screening of Natural Drugs for Oral Carcinoma

    Manish Singh1, Manish Kumar Tripathi2, Alok Kumar Singh3★, Chandra Shekhar Azad3, Indrajeet Singh Gambhir1★ Corresponding author

    1. 1Brijesh Kumar, Suresh Purohit Department of Pharmacology, Institute of Medical Sciences, Banaras Hindu University, India.
    2. 2Department of Biological Sciences and Engineering, Maulana Azad National Institute of Technology, Bhopal, Madhya Pradesh, India.
    3. 3Department of Medicine, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, India.

    CORRESPONDENCE

    Alok Kumar Singh

    Department of Medicine, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, India.

    alokbiochem@gmail.com

    Received: 13-10-2017; Revised: 06-12-2017.

    Volume 14, Issue 55s · pp. S192–S196 · PUBLISHED 28 June 2018 · DOI: 10.4103/pm.pm_471_17

    View on Pharmacogn. Mag. original site ↗

    ABSTRACT

    Background: Mitochondrial dysfunction is the major cause of various types of cancer, leading to death worldwide. The present study investigated the in silico binding potential of natural flavonoids and essential oils with human cyclophilin D (CyPD) protein. CyPD protein is a major molecular marker for apoptosis and has been reported to be elevated in oral carcinoma. Methods: PubChem database was used to check the efficacy of different active phytoconstituents (kaempferol, quercetin, eugenol, oxyresveratrol, tanshinone 2a, catechin, epicatechin, cinnamaldehyde, and emodin). These compounds were used as ligands to check their potential as anticancer agents against the inner mitochondrial membrane protein, CyPD. Docking studies were performed with the help of Discovery Studio 2.5 and Autodock. Emodin was used as a reference inhibitor to compare the results. Results: The binding energy (B.E.) of the reference inhibitor (known/established drug) emodin was observed −28.9 kcal/mol while novel inhibitors (catechin, cinnamaldehyde, epicatechin, eugenol, kaempferol, oxyresveratrol, quercetin, and tanshinone 2a) exhibited a range from −51.51 to −5.89 kcal/mol. Quercetin, kaempferol, and epicatechin (B.E.: −51.51, −34.79, and −30.62 kcal/mol, respectively) showed strong affinity as compared to reference inhibitor (B.E.: −28.9 kcal/mol). Conclusion: Quercetin, kaempferol, and epicatechin can be used as lead inhibitors against targeting CyPD.

    KEYWORDS

    Open in new tab

    REFERENCES

    As published

    Showing references and in-text citations exactly as published.

      Cite this article

      SELECT FORMAT

      Singh, M., Tripathi, M. K., Singh, A. K., Azad, C. S., & Gambhir, I. S. (2018). A Therapeutic Approach to Target Mitochondrial Dysfunction using Molecular Docking Studies: Screening of Natural Drugs for Oral Carcinoma. Pharmacognosy Magazine, 14(55s), S192–S196. https://doi.org/10.4103/pm.pm_471_17