http://nopr.niscpr.res.in/handle/123456789/65607 Sat, 10 Oct 2026 22:15:06 GMT 2026-10-10T22:15:06Z http://nopr.niscpr.res.in/handle/123456789/65615 Title: 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): 269-284 Sat, 01 Mar 2025 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/65615 2025-03-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/65614 Title: 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): 285-290 Sat, 01 Mar 2025 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/65614 2025-03-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/65613 Title: 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): 291-298 Sat, 01 Mar 2025 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/65613 2025-03-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/65612 Title: 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): 299-305 Sat, 01 Mar 2025 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/65612 2025-03-01T00:00:00Z