NOPR Collection:http://nopr.niscpr.res.in/handle/123456789/656072026-10-11T00:23:24Z2026-10-11T00:23:24ZAdvances in Contemporary Research :DNA binding moleculesHarrishnarayanan, P KBanerjee, ShreyaPrabhakaran, Erode Nhttp://nopr.niscpr.res.in/handle/123456789/656152025-03-28T09:11:27Z2025-03-01T00:00:00ZTitle: Advances in Contemporary Research :DNA binding molecules
Authors: Harrishnarayanan, P K; Banerjee, Shreya; Prabhakaran, Erode N
Abstract: Interactions between DNA and DNA binding molecules govern the life of cells that are the building blocks of all living
organisms. Differences in gene expression form the basis for why and how different cells with diverse functions are found.
Expression of undesired genes can lead to cancer, diabetes, cardiovascular diseases, immunodeficiency and a number of
birth defects. This review primarily discusses about molecules like drugs and transcription factor domains that affect gene
expression, different moieties (HNCCH, enediynes, strained rings, flat intercalating rings) with which such molecules bind
to specific regions of DNA and synthetic analogues that have been produced from the design of parent scaffolds.
Understanding different mechanisms with which molecules bind to DNA allows the design of novel molecules that can bind
to any given sequence of DNA and show desired activity after binding to DNA.
Page(s): 269-2842025-03-01T00:00:00ZDesign and synthesis of novel triazole-isofroxadin molecules: Docking studies against inflammatory and tuberculosis targetsRanganath, P L NAnnapurna, KAnil, TNarsaiah, A Venkathttp://nopr.niscpr.res.in/handle/123456789/656142025-03-28T09:06:26Z2025-03-01T00:00:00ZTitle: Design and synthesis of novel triazole-isofroxadin molecules: Docking studies against inflammatory and tuberculosis targets
Authors: Ranganath, P L N; Annapurna, K; Anil, T; Narsaiah, A Venkat
Abstract: 1,2,3-Triazole scaffolds are playing a vital role in various fields. These are not natural products but produced by
synthetic chemists. Isafroxadin natural product and its 1,2,3-triazole derivatives have been synthesized using Click protocol.
Thus, the newly generated scaffolds have been subjected to docking studies against inflammatory and tuberculosis activity.
Page(s): 285-2902025-03-01T00:00:00ZAntiproliferative activity of triterpenoids of Nelumbo nucifera Gaetrn. rhizomes and their derivatives: In vitro and in silico studiesSingh, DeepikaKumar, ShivDarokar, Mahendra PChaudhuri, Prabir Khttp://nopr.niscpr.res.in/handle/123456789/656132025-03-28T09:02:24Z2025-03-01T00:00:00ZTitle: Antiproliferative activity of triterpenoids of Nelumbo nucifera Gaetrn. rhizomes and their derivatives: In vitro and in silico studies
Authors: Singh, Deepika; Kumar, Shiv; Darokar, Mahendra P; Chaudhuri, Prabir K
Abstract: Breast cancer and prostate cancer are the most common malignancy in women and men, respectively. In view of serious
side effects of the available therapies, cost of the treatment and drug-resistance, the search for more effective anticancer drug
is urgently needed. Triterpenoids present inedible rhizomes of Nelumbo nucifera Gaetrn which possess antiproliferative
activities. To investigate the therapeutic effect of N. nucifera triterpenoids against breast and prostate cancers, the semisynthetic
derivatives of triterpenoids have been prepared and monitored for their in vitro bioassay, molecular docking,
QSAR and ADMET studies. Compound 2α, 3β, 24-triacetoxy hyptatic acid-A(3c) show significant inhibitory activity
against breast cancer (MCF-7, IC50 = 9.77 ± 0.9 μM) along with the strong binding affinity towards the active site of 3ERT
with docking score of –7.2 kcal/mol. The QSAR model suggests the importance of geometrical shape and dipole moment of
triterpenoids for their antiproliferative activity against MCF-7 cells, while AlogP and DPSA_1 is crucial for showing the
activity against PC-3 cells. The ADMET analysis demonstrates that the triterpenoids follow most of the physicochemical
properties required for their optimum bioavailability and not showing any toxicity. In this study, hyptatic acid-A emerged as
a good structural template to develop novel leads against different cancers and substitution at C24 hydroxyl group has
important role in bioactivity.
Page(s): 291-2982025-03-01T00:00:00ZComprehensive DFT analysis on monosodium urate: Implications for gout pathophysiologyBouha, MEchajia, BouhaEssassaoui, HAassem, YBerkani, Mhttp://nopr.niscpr.res.in/handle/123456789/656122025-03-28T08:57:47Z2025-03-01T00:00:00ZTitle: Comprehensive DFT analysis on monosodium urate: Implications for gout pathophysiology
Authors: Bouha, M; Echajia, Bouha; Essassaoui, H; Aassem, Y; Berkani, M
Abstract: This research employs advanced Density Functional Theory (DFT) techniques to conduct a comprehensive analysis of
monosodium urate (NaC5H3N4O3), a pivotal molecule in gout pathophysiology. The B3LYP/6-311G** method is utilized to
explore conformational stability, molecular structure, UV-Vis and IR spectra, as well as electronic properties of
monosodium urate. The study reveals intricate information about electronic transitions, molecular vibrations, and orbital
interactions, providing a profound understanding of molecular dynamics associated with monosodium urate. Additionally,
Nuclear Magnetic Resonance (NMR) analysis predicts precise 1H and 13C chemical shifts, offering nuanced structural
insights. Quantum calculations contribute to a thorough characterization of monosodium urate, enhancing our understanding
of its molecular intricacies. The findings from this study significantly enhance our comprehension of the underlying
molecular mechanisms of gout, shedding light on potential therapeutic interventions. The detailed insights into electronic
properties and structural dynamics open new perspectives for the application of monosodium urate in environments
influenced by electrical factors. In essence, this research not only expands our knowledge of gout pathophysiology but also
presents innovative opportunities for targeted research and therapeutic development.
Page(s): 299-3052025-03-01T00:00:00Z