­
­
­
­

Inventi Rapid - Molecular Modeling

Articles

  • Inventi:pmm/25724/18
    SUBSTITUTED CHROMENE DERIVATIVES AS AEROMONAS HYDROPHILA DNA GYRASE INHIBITOR: MOLECULAR DOCKING STUDIES AND THEORETICAL INVESTIGATIONS
    Tomy Muringayil Joseph*, Debarshi Kar Mahapatra

    Aeromonas hydrophila is an emerging human pathogen which caused serious health problem regularly around the globe. The pathogen is common to seafood and fresh flowing, stagnant and brackish water. It is associated with hemorrhagic septicemia in cold-blooded animals including fish, reptiles and amphibians. The A. hydrophila bacterial DNA gyrase is the most validated intracellular anti-bacterial drug target with multiple prospective drug binding sites. In the present in vitro research, by utilizing the Maestro 9.1 software, we have validated two novel anti-bacterial compounds; (S)-3-((4aR,9R,10aS,10bS)-9-isopropyl- 4a,5,6,8,9,10,10a,10b-octahydro-2H-benzo[h]chromen-4-yl)-2-methylpropyl benzoate (1) and (4aR,6S,8S,8aR)-methyl-8-(2-(benzoyloxy)ethyl)-4-((E)-pent-2-en-1-yl)-4a,5,6,7,8,8a-hexahydro-2H-chromene-6-carboxylate (2) as A. hydrophilla DNA gyrase inhibitor (PDB ID: 1AJ6) by induced-fit docking (IFD) method. Here, the structure-based drug design (SBDD) approach was applied and the obtained Glide Score was reported. The current in-silico research revealed the perspectives of novel chromene based compounds as potential A. hydrophilla DNA gyrase inhibitors. Both the inhibitors absolutely bound to the active site. The inhibitors expressed hydrogen bonding interactions through / via- water molecules with the amino acid residues. Therefore, the inhibitors penetrated deeper into the active site cavity of the biological target and offer an enhanced orientation and can inhibit them corresponding to the active site. Therefore, the present research will unquestionably inspire the emerging medicinal chemists in developing potential anti- A. hydrophilla agents to overcome the prevailing resistance.

    How to Cite this Article
    Tomy Muringayil Joseph, Debarshi Kar Mahapatra. Substituted Chromene Derivatives as Aeromonas hydrophila DNA Gyrase Inhibitor: Molecular Docking Studies and Theoretical Investigations. Inventi Rapid: Molecular Modeling, 2018(3):1-3, 2018.
    Download Full Text