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Insights into interactions of scytonemin and its derivatives with dipeptidyl peptidase-IV

2026-04-28T12:12:45Z

Title: Insights into interactions of scytonemin and its derivatives with dipeptidyl peptidase-IV Authors: Kaushik, Anshul; Kothari, Ritu; Bala, Kiran Abstract: Dipeptidyl peptidase-IV (DPP-IV) is a promising target for treating diabetes, which is a major global healthcare challenge. Existing DPP-IV inhibitor drugs have been associated with side effects, hence there is a pressing need to discover therapeutic alternatives. Algae have emerged as an important source of structurally diverse natural metabolites with pharmaceutical activities. This study aims to combine systematic in-silico screening with detailed molecular interactions analysis, and in-vitro DPP-IV enzyme inhibition assay to identify best algal metabolite as inhibitor. Potential allosteric surface binding sites were predicted in DPP-IV. To gain insight into interactions, conformation stability and flexibility upon ligand binding were analyzed. Virtual screening of 69 metabolites identified 12 ligands scoring better than positive control drug sitagliptin (−8.73 ± 0.37 kcal/mol) including luteolin-7-glucoside, hesperidin, epigallocatethin, phlorofucofuroeckol B), calothrixin. The highest scoring metabolite was identified as scytonemin (−10.86 ± 0.05 kcal/mol). MMPBSA analysis of interactions between derivatives of scytonemin and DPP-IV revealed differences in binding energy score. Compared to scytonemin (−21.18 ± 2.11 kcal/mol), dimethoxyscytonemin showed improved binding affinity (−26.41 ± 1.93 kcal/mol), whereas tetramethoxyscytonemin and scytonin exhibited reduced energy (−16.93 ± 3.06 kcal/mol and − 12.29 ± 4.24 kcal/mol, respectively). Analysis of scytonemin and its derivatives interactions with amino acid residues in DPP-IV binding site identified Trp-695 and Phe-674 as key residues for binding. Additionally, scytonemin exhibited potent DPP-IV enzyme inhibitory activity (IC50 = 2.75 ± 1.70 nM). In conclusion, this study identifies that scytonemin has good activity as DPP-IV inhibitor, supporting its potential as antidiabetic therapeutic. © 2026 Elsevier B.V.

Removal of Fluoride Using Activated Alumina: Optimization and Modelling

2026-04-28T12:12:52Z

Title: Removal of Fluoride Using Activated Alumina: Optimization and Modelling Authors: Dey, Pankaj Abstract: The present study delves into optimizing fluoride removal using activated alumina through the combined application of Response Surface Methodology (RSM) and Support Vector Machine (SVM). Excessive fluoride in water poses health risks, necessitating efficient removal methods. Activated alumina’s potential as a fluoride adsorbent prompts this research to enhance its efficacy using advanced modelling techniques. Systematically varying parameters like contact time, stirring rate, and alumina dosage, RSM optimizes conditions for maximum fluoride removal. The SVM model captures complex interactions, providing a robust understanding. High accuracy in predicting adsorption efficiency for training and testing datasets showcases SVM’s strength. Regression analysis yields a second-order model with adjusted and predicted R2 values of 0.9825 and 0.9321, respectively. This synergistic approach not only boosts fluoride removal but also unravels intricate variable interplay. As communities grapple with water quality, this research marks a significant stride in developing sustainable purification strategies. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2026.

Impact of climate change on flood properties in a mountainous catchment of Nepal Himalayas

2026-04-28T12:12:52Z

Title: Impact of climate change on flood properties in a mountainous catchment of Nepal Himalayas Authors: Dey, Pankaj Abstract: Floods in the Nepal Himalayan region pose severe challenges to hydro-infrastructure design, agricultural production, and risk management. With the advent of global warming, the changing patterns of precipitation and temperature will alter the annual flood hydrographs. However, the variation in the flood hydrograph properties in response to the changing climatic conditions in the Nepal Himalayas has been explored less. This paper assesses the changes in flood peak, flood volume, and flood duration from the historical (1986–2019) to the future (2031–2100) annual maximum flood hydrographs. In addition, the changes in flood seasonality and the sensitivity of flood peaks and flood volumes to changing precipitation and temperature are also elaborated. It is observed that future floods have increased flood peaks, decreased flood durations, and delays in the timing of the occurrences. Furthermore, it is observed that flood properties are more sensitive to changes in event precipitation rather than temperature. This study highlights the importance of climate-informed changes in flood properties for regional water and risk management in mountainous regions. © The Author(s), under exclusive licence to Springer Nature B.V. 2025.