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Inventi Impact - Molecular Modeling

Articles

  • Inventi:pmm/23413/17
    LIGAND BASED PHARMACOPHORE MODELING, DOCKING AND ADME PREDICTION OF SUBSTITUTED INDOLE 2, 3 DIONES AS NNRTI’S
    Amol A Kulkarni*, Bhushan D Varpe, Maruti V Pise, Vrushali A Kulkarni

    Treatment of viral diseases is currently a challenging task because of drug resistance in antiviral treatment and insufficient efficacy of approved antiviral drugs. First generation non-nucleoside reverse transcriptase inhibitors (NNRTI) i.e. nevirapine, delavirdine, efavirenz are playing crucial role in the treatment of HIV infection. Pharmacophore modeling of designed compounds is a predictive tool which has higher precision. In this article designed series of isatin derivatives and pharmacophore modeling study are reported. Molecules having common pharmacophoric features with marketed and the molecules undergoing clinical trials having NNRTI mechanism were docked with the crystal structure of proteins 5tuq (PDB file) and passed through ADME (absorption, distribution, metabolism and excretion) screening.

    How to Cite this Article
    Amol A Kulkarni, Bhushan D Varpe, Maruti V Pise et al. Ligand Based Pharmacophore Modeling, Docking and ADME Prediction of Substituted Indole 2, 3 Diones as NNRTI’s. Inventi Impact: Molecular Modeling, 2017(4):159-165, 2017.
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