Browsing by Author "Shalini Sharma"

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    A Study To Prioritize Emerging Areas Of Concern In Patient Safety- A Systematic Review
    (Chitkara University Publications, 2022-04-14) Shalini Sharma; Keerti Bhusan Pradhan
    Background: Patient safety is a global concern despite advancements in healthcare systems, as adverse events continue to impact mortality and morbidity rates. Purpose: The purpose of this systematic review is to prioritize emerging areas of concern in patient safety, aiming to identify and understand the evolving challenges that healthcare systems face. Methods: A search strategy was developed using 117 databases, including PubMed, Scopus, and Web of Science. Keywords included “Patient Safety”, “Patient harm”, “Adverse event”, “Challenges in Patient Safety”, and “Advancement in Patient Safety”. Results: The paper concludes by advocating for “High-Quality health systems” in developing nations, stressing the importance of a comprehensive approach to healthcare. It calls for standardized tools to capture patient harm, a learning health framework for continuous improvement, and urges policymakers to facilitate information sharing through a public coordination center. Conclusions: Targeted surveillance and interventions are essential for recognizing progress and avoiding reliability issues. High-quality health systems are needed to improve health outcomes in developing nations, emphasizing thorough assessment, accurate diagnosis, timely treatment, and access to necessary facilities.
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    Integrated Pharmacophore-Guided Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, and ADMET Analysis for the Identification of Novel 1,3,4-Thiadiazole-Based Aldose Reductase Inhibitors
    (Chitkara University Publications, 2026-08-13) Priya Devi; Debarshi Mondal; Shalini Sharma; Harmel Singh Chahal
    Background: Chronic diabetic complications develop through the important role of aldose reductase (AR), a key enzyme in the polyol pathway. Clearly, it is important to identify potent AR inhibitors with better PK properties for treatment of diabetes-associated complications. Purpose: The purpose of this study was to discover novel 1,3,4-thiadiazole derivatives as aldose reductase inhibitors using an integrated computational drug discovery approach. Methods: The dataset consisted of 30 reported 1,3,4-thiadiazole derivatives, which were analysed by the pharmacophore modelling, atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking, structure-activity relationship (SAR) analysis, R-group enumeration, virtual screening and ADMET prediction methods. Using the best pharmacophore model (AHHRR_1), a validated 3D-QSAR model was developed, and 1,419 new derivatives were designed. These compounds were then further optimised for binding interactions and pharmacokinetic parameters with the top-ranked ones, including the designed derivative PD01. Results: The optimised pharmacophore and 3D-QSAR models were able to recognise the crucial structural elements that are essential for AR inhibition. Activity increased with the hydrophobic and electron-withdrawing groups, while the bulky polar groups were responsible for decreased activity. Docking studies showed that compounds 04 (-10.178 kcal/mol), 01 (-10.081 kcal/mol), 02 (-10.050 kcal/mol), 10 (-9.977 kcal/mol), and 11 (-9.672 kcal/mol) exhibited stronger binding than Epalrestat (-8.182 kcal/mol). The highest docking score was obtained for PD01 (-10.605 kcal/mol), which had strong hydrogen-bond, hydrophobic, π-π stacking, π-cation and halogen-bond interactions. The ADMET analysis showed good drug-likeness and good oral absorption. Conclusion: The integrated computational workflow has concluded that PD01 is the most promising lead candidate with excellent binding affinity, a favourable interaction pattern and desirable ADMET properties. The results suggest that the scaffold 1,3,4-thiadiazole is a promising structural template for designing new generation aldose reductase inhibitors for diabetic complications.