Tanmoy Banerjee

This study focuses on the development of FXR PREDICTOR, an application designed to guide researchers in determining the activity of chemical compounds against non‐alcoholic fatty liver disease (NAFLD) and non‐alcoholic steatohepatitis (NASH) through modulation of the farnesoid X receptor (FXR). From ChEMBL database 1217 unique compounds were retrieved which were analyzed by: i . conventional 2D‐QSAR (Quantitative Structure‐Activity Relationship) with Dragon descriptors and molecular fingerprints, ii . Transformer‐CNN, leveraging SMILES augmentation. Morgan fingerprint‐based model with random forest classifier algorithm produced the best predictive model with strong Matthews correlation coefficient (MCC). Although the descriptor‐based model had lower predictive quality, it provided important insights into the structural features of the ligands through permutation and SHAP analyses. Contour maps for fingerprint‐based model specify favourable regions for lead optimization. 85 new compounds from ChEMBL were deployed as validation set; retrieving more than 80% balanced accuracy, confirming model robustness. This model was incorporated in Streamlit‐based FXR PREDICTOR, a user‐friendly application for virtual screening.

An enveloped double-stranded DNA monkeypox virus (MPXV) is a causative agent of the zoonotic viral disease, human monkeypox (HMPX). MPXV belongs to the genus Orthopoxviridae, a family of notorious smallpox viruses, and so it shares similar clinical pathophysiological features. The recent multicountry HMPX outbreak (May 2022 onwards) is recognized as an emerging global public health emergency by the World Health Organization, shunting its endemic status as opined over the past few decades. Re-emergence of HMPX raises concern to reassess the present clinical strategy and therapeutics as its outbreak evolves further. Keeping a check on these developments, here we provide insights into the HMPX epidemiology, pathophysiology, and clinical representation. Weighing on its early prevention, we reviewed the strategies that are being enrolled for HMPX diagnosis. In the line of expanded MPXV prevalence, we further reviewed its clinical management and the diverse employed preventive/therapeutic strategies, including vaccines (JYNNEOS, ACAM2000, VIGIV) and antiviral drugs/inhibitors (Tecovirimat, Cidofovir, Brincidofovir). Taken together, with a revised perspective of HMPX re-emergence, the present report summarizes new knowledge on its prevalence, pathology, and prevention strategies.

An n‐hexane extract of fresh, mature leaves of Ludwigia adscendens, containing a thin layer of epicuticular waxes, has been analysed for the first time by TLC, IR and GC using standard hydrocarbons. The leaves contained 22 identified long chain (C₁₅–C₃₆) n‐alkanes, accounting for 74.27% of the hydrocarbons present, and an unknown number of unidentified branched chain alkanes. The predominant n‐alkane was C₂₅ (11.02%), whilst C₁₈ (7.62%), C₂₀ (6.14%), C₂₉ (5.36%) and C₂₇ (5.29%) n‐alkanes were moderately abundant: the C₃₅ homologue was present only in minor amounts (0.22%). Copyright © 2004 John Wiley & Sons, Ltd.