Browsing by Author "Bhardwaj, Nivedita"

Now showing 1 - 2 of 2
  • Thumbnail Image
    Publication
    LCMS-DNP based dereplication of Araucaria cunninghamii Mudie gum-resin: identification of new cytotoxic labdane diterpene
    (Taylor and Francis Ltd., 2022) Sahu, Bharat; Bhardwaj, Nivedita; Chatterjee, Essha; Dey, Biswajit; Tripathi, Nancy; Goel, Bharat; Kushwaha, Manoj; Kumar, Brijesh; Singh, Bikarma; Guru, Santosh Kumar; Jain, Shreyans K.
    As a part of natural defense, plants initiate the secretion of gum containing numerous pharmacologically active essential metabolites. A fraction of such gum-resin from Araucaria cunninghamii Mudie, when screened against human cancer cell lines, was found to be active. Further, it was subjected to an LCMS-DNP (Dictionary of Natural Products) based dereplication study followed by a detailed phytochemical investigation to obtain pure metabolites. Also, the gum resin of A. cunninghamii was found to be a rich source of abietanes and labdanes. The LCMS-DNP-based dereplication study identified many known metabolites, which were isolated for the first time from this plant as well as a new labdane diterpenoid (9). The compounds were characterized via spectroscopic techniques, which were subsequently compared with the already existing literature data. The metabolites were screened against seven human cancer cell lines. The anticancer activity was further supported by molecular docking studies. � 2022 Informa UK Limited, trading as Taylor & Francis Group.
  • Thumbnail Image
    Publication
    Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitors
    (Taylor and Francis Ltd., 2022) Tripathi, Nancy; Goel, Bharat; Bhardwaj, Nivedita; Sahu, Bharat; Kumar, Hemant; Jain, Shreyans K.
    3CL like protease (3CLpro or Mpro) is one of the main proteases of 2019-nCoV. The 3CLpro is a nonstructural protein of SARS-CoV and has an essential role in viral replication and transcription, thus, could be a potential target for anti-SARS drug development. The present study employed ligand- and structure-based approaches to identify the potent inhibitors of 2019-nCoV protease. The e-pharmacophore developed from 3CLpro-1 yielded virtual hits, that were subjected through drug likeliness and PAINS filters to remove interfering compounds. Further comprehensive docking studies, free energy calculations and ADMET studies resulted in two virtual leads- MolPort-000-410-348 and MolPort-002-530-156. The compounds MolPort-000-410-348 and MolPort-002-530-156 displayed good docking score of ?12.09 and ?13.38 Kcal/mol and free binding energy of ?63.34 � 2.03 and ?61.52 � 2.24 Kcal/mol, respectively. The compounds also exhibited satisfactory predicted ADMET profile and were subjected to molecular dynamic (MD) studies. The MD simulation produced stable complexes of these ligands with 3CLpro protein and ligand RMSD in acceptable limits. Communicated by Ramaswamy H. Sarma. � 2020 Informa UK Limited, trading as Taylor & Francis Group.