Journal: Drug Invention Today

Article Id: JPRS-P col-00004263
Title: Discovery of potential mammalian target of rapamycin inhibitors: A combination of virtual screening and molecular docking studies
Category: Pharmaceutics
Section: Research Article
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    Introduction: Lung cancer is the leading cause of death in many countries. Non-small cell lung cancer more common it generally grows and spreads more slowly. Recent, rapid advances in molecular biology have led to the development of many new agents that inhibit the activities of specific molecules related to tumor growth, invasion, or metastasis. Materials and required: Several of the protein kinases have been directly implicated in human ontogenesis by virtue of being overexpressed or mutationally activated in cancer cells. Hence, the protein kinases have been widely considered to represent an important class of candidates as drug targets for cancer therapy. Results and Discussion: The mammalian target of rapamycin (mTOR) is also known as mechanistic target of rapamycin. Rapamycin is a bacterial product that can inhibit mTOR by associating with its intracellular receptor FKBP12. Conclusion: The FKBP12-rapamycin complex binds directly to the FKBP12-rapamycin binding domain of mTOR. Side effects in patients consuming rapamycin drug severe mood swings, small purple spots over the body retention, water face allergy, and anger. Drug-like molecules from DrugBank were used to screen for potential inhibitors by docking into the active site of mTOR and also with yielded several docked structures using Glide tool. Ten top scoring ligands, based on the glide score, were selected from the virtual screening. These drug molecules are complexed with mTOR its subjected to molecular simulation studies shows that DB00094 drug molecule can bind effectively into the binding site of mTOR. Thus, it is proposed that DB00094 can be a better substitute of rapamycin.

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    Author(s) Name:

    A. Manikandan, P. B. Ramesh Babu*

    Affiliation(s) Name:

    Department of Genetic Engineering, School of Bioengineering, Bharath University, Chennai, Tamil Nadu, India

    *Corresponding author:  P. B. Ramesh Babu, Department of Genetic Engineering, School of Bioengineering, Bharath University, Chennai, Tamil Nadu, India.

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    Author:

    A. Manikandan, P. B. Ramesh Babu*

    Title:Discovery of potential mammalian target of rapamycin inhibitors: A combination of virtual screening and molecular docking studies
    Journal:Drug Invention Today
    Vol(issue):12 (October)
    Year:2019
    Page No: (2436-2439)
  • Experimental Methods Keywords

    Methodology:Human ontogenesis, Protein kinases,virtual screening and molecular docking studies
    Research Materials:Rapamycin inhibitors

Keywords

 e FKBP12-rapamycin Human ontogenesis Protein kinases

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