http://nopr.niscpr.res.in/handle/123456789/64928 2026-04-22T04:38:34Z http://nopr.niscpr.res.in/handle/123456789/66821 Title: Immune system involvement and neuropathology in Guillain-barré syndrome: Approaches to therapy Authors: Karnik, Harshavardhan; Wagh, Prajakta; Gawade, Ashwini Abstract: Guillain-Barré Syndrome (GBS) is increasing in incidence and is associated with significant morbidity, emphasizing the urgent need for improved therapeutic options beyond current treatments. While intravenous immunoglobulin (IVIG) and plasmapheresis are the primary therapies, their limited ability to prevent long-term neuromuscular impairments highlights the necessity for innovative approaches. GBS is an acute autoimmune disorder that often follows infections, leading to demyelination or damage to nerve axons and resulting in paralysis. This review discusses emerging immunomodulatory treatments, such as monoclonal antibodies aimed at -cell depletion and complement system inhibition, which provide targeted mechanisms to modulate abnormal immune responses. Additionally, regenerative strategies, including mesenchymal stem cell therapy and neuroprotective agents, are explored for their potential to promote nerve repair and improve recovery. Advances in gene-editing technologies also offer promising possibilities for correcting immune dysregulation at the molecular level. Beyond pharmacological interventions, the review highlights the importance of addressing the complex physical, psychological, and socioeconomic burdens of GBS. Comprehensive rehabilitation comprising physiotherapy, occupational therapy, and psychological supportis vital for restoring independence and enhancing quality of life. Future research should focus on personalized treatment approaches, biomarker-guided monitoring, and large clinical trials to improve outcomes and lessen the global impact of GBS. Page(s): 1315-1324 2025-12-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/66820 Title: Quantum chemical analysis and anticancer evaluation of 1, 4-benzenedicarboxylic acid bis (2-ethylhexyl) ester: Topological indices, reduced density gradient, molecular electrostatic potential, natural bond orbital Authors: Kayashrini, S; Rajesh, P; Dhanalakshmi, E; Anbarasu, M; Kesavan, M; Prabhaharan, M; Mohamed Hisam, R; Sudha, R Abstract: Liver cancer remains one of the most lethal malignancies worldwide, highlighting the urgent need for improved treatment strategies. This study employed density functional theory (DFT) quantum calculations and molecular docking studies to evaluate the specificity and anticancer potential of therapeutic compounds derived from Hybanthus enneaspermus. The investigation focused on the interaction of 1, 4-Benzenedicarboxylic Acid, Bis (2-Ethylhexyl) Ester (4B2EH) with specific active methylene reagents and hydrogen nucleophiles. Global reactivity descriptors were utilized to assess the compound's molecular stability and reactivity against liver cancer. Compounds extracted through the Soxhlet technique were further confirmed using spectroscopic methods, including FT-IR, ¹H NMR, ¹³C NMR, GC-MS, and UV-Vis analyses. The electronic properties of 4B2EH were examined using the DFT/B3LYP/6-311++G (d, p) functional, employing timedependent density functional theory (TD-DFT) for advanced insights. The study utilized Veda 04 software for PED values, alongside Gaussian 09W, Gauss View 6.0, and ChemCraft 1.8 for comprehensive molecular visualization and analysis. The investigation focused on key aspects such as the MEP surface, HOMO-LUMO analysis, and NBO interactions, specifically C4 – C5 (π) → C10 – O11 (π*) and π → π* transitions. Additionally, DOS, RDG, ELF, and LOL analyses were conducted to predict the compound's stability, anticancer potential, and reactive sites for electrophilic and nucleophilic attacks.Furthermore, molecular docking simulations were performed against two distinct protein receptors (PDB ID: 2H80 and 9ETE) to evaluate binding conformations and interaction profiles with key liver cancer targets. The simulations revealed binding energies of -5.08 kcal/mol and -5.83 kcal/mol, indicating favourable interactions and potential therapeutic applications. Additionally, topological indices such as the 58.24 RR index, 5.87 RA index, and 5.89 S index demonstrated strong correlations with key molecular properties. These indices, combined with factors like polarity surface area and docking scores, play a crucial role in identifying potential lead compounds for drug development. The analysis highlights essential chemical attributes, biological activity, and other relevant data obtained through degree-based QSPR analysis. Page(s): 1325-1350 2025-12-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/66819 Title: Structure-based inhibition of Rhizoctonia solani in rice sheath blight Beta-glucosidase by natural terpenoids Authors: M, Balakrishnan; M, Vyshnavi; P, Supriya; A, Dhandapani; Kumar Mangrauthia, Satendra; Rao CH1, Srinivasa Abstract: Rice, a primary staple crop, is highly susceptible to fungal pathogens, with Rhizoctonia solani induced sheath blight being one of the most economically significant diseases, leading to substantial yield losses. The widespread leaning on synthetic fungicides has resulted in resistance development, environmental toxicity, and non-target effects, necessitating alternative eco-compatible disease management strategies. Natural terpenoids, with their broad-spectrum antifungal properties, present a promising biocontrol approach against R. solani. In this study, an in silico structure-based drug design approach was employed to target Beta-glucosidase, a key cell-wall degrading enzyme in R. solani. Due to the unavailability of its experimentally resolved 3D structure (Uniprot ID: A0A8H7H8J1), homology modelling was performed using SWISSMODEL, MODELLER, MultiFOLD, and AlphaFold2. Structural validation through the SAVES v6.0 server indicated that the MODELLER-derived structure exhibited the highest structural fidelity. A molecular docking study involving 15 major terpenoid constituents of essential oils was conducted, wherein Beta-sitosterol, abietic acid, and palustric acid demonstrated the strongest binding affinities with Beta-glucosidase. Pharmacokinetic evaluation through ADME screening identified palustric acid, a diterpene, as the most stable compound with an optimal partition coefficient. However, ADMET toxicity profiling suggested potential hepatotoxic effects at elevated concentrations, while maintaining an overall favourable environmental safety profile. Given its efficacy and biocompatibility, palustric acid, in conjunction with biocontrol agents and improved agronomic practices, holds potential as an alternative strategy for mitigating R. solani-mediated sheath blight in rice. Page(s): 1351-1368 2025-12-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/66818 Title: Comparative binding efficacy of Ivermectin and Remdesivir against the spike protein of Omicron variants: An in silico perspective Authors: Patra, Ritwik; Sarthi Sen Gupta, Parth; Kumar Panda, Saroj; Kumar Rana, Malay; Mukherjee, Suprabhat Abstract: The recent emergence of SARS-CoV-2 Omicron variants (B.1.1.529) has come out as an added complication in combating COVID-19. Different repurposed drugs like ivermectin, hydroxychloroquine, remdesivir, molnupiravir are being investigated to treat these variants. Herein, we investigate the comparative binding efficacy of ivermectin, remdesivir, hydroxychloroquine, favipiravir, paxlovid, and molnupiravir against the mutant spike protein of omicron variants. Molecular docking data revealed that ivermectin (∆G=-430.56) and remdesivir (∆G=-352.78) exhibit the higher binding efficacy to the spike protein mutants (N501Y, Q493R, Q498R, S373P, S375F, T478K, S371L, H655Y, N679K, P681H) of the Omicron variants, wild type SARS-CoV-2 and a hypothetical spike protein bearing all the mutations. Normal mode analysis and molecular dynamic simulation hinted at the stability of binding of ivermectin and remdesivir to spike protein mutant (T478K) compared to the less active drugs.This study highlights the significance of computational methods in enhancing drug discovery and repurposing through expedited analyses of molecular interactions, stability, and binding efficacy. It serves as an essential preliminary phase in pinpointing the potential therapeutic candidates for subsequent validation via in-vitro and in-vivo investigations. Collectively, this in silico study proposed that ivermectin and remdesivir could serve as promising therapeutics in intervening with the omicron variants. Page(s): 1369-1381 2025-12-01T00:00:00Z