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    SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE, COMPUTATIONAL AND BIOLOGICAL STUDIES OF SPIRO-OXINDOLE DERIVATIVES AS MDM2-P53 INHIBITORS
    (Springer Link, 2024-08) Monisha, Sivanandhan; Sutha, Ragupathy; Arumugam, Thangamani; Amutha, Parasuraman; Department of Chemistry; Amutha, Parasuraman
    The spiro-oxindole derivatives were synthesized via a 1,3-dipolar cycloaddition approach and characterized by FT-IR, 1H, 13C NMR and mass spectral techniques. The single crystal XRD of 6d further validates the formation of compounds. DFT calculations indicated the reactive nature of compound 6d. Docking studies with 5LAW disclosed the minimum binding energy of - 10.83 kcal/mol for 6d. Furthermore, safe oral bioavailability was ensured by the physicochemical, pharmacokinetic, and toxicity predictions. The anticancer analysis of synthesized compounds showed substantial activity against A549 cells, notably with an IC50 value of 8.13 ± 0.66 µM for 6d compared to standard doxorubicin. 6d was also evaluated for cytotoxicity against L929 healthy cells and A549, showing selectivity towards A549 than healthy cells. AO/EB staining method showed early apoptotic cellular death in the A549 cell line in a dose-dependent manner.
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    A SCIENTIFIC PHARMACOGNOSY ON GAUCHER'S DISEASE: AN IN SILICO ANALYSIS
    (Springer Link, 2022-04) Amritha, Pozhaiparambil Sasikumar; SathishKumar, Ramaswamy; Sreeram, Sudhir; Amritha, Pozhaiparambil Sasikumar
    From ancient times, studies on herbal medicine and pharmacognosy have increased gradually worldwide, due to the increased side effects, adverse drug reactions, and charge lines of modern medicines. Plants are well known for their medicinal effects and nutritional values. They contain bioactive compounds which display a wide spectrum of therapeutic effects. Gaucher's disease (GD) is a rare autosomal recessively inherited metabolic disorder caused due to the defect in Glucosylceramidase beta gene coding for the enzyme acid-β-glucosidase in humans. We revealed the profound binding efficiency of five selected bioactive compounds from different plants against the main enzyme acid-β-glucosidase responsible for GD through molecular docking. An in silico approach along with the ADMET profiles of phytocompounds was done using the Schrodinger software. The preventive measure of GD leads to side effects, inaccessible and unaffordable which put forth the emergence of phytocompounds which have fewer toxic effects, and one such compound is β-D-Glucopyranose with the best docking score (-10.28 kcal/mol) and an excellent binding affinity than other ligands, which could be further analyzed for stability using molecular dynamics study and in vitro. Being a dietary supplement, these compounds could be prepared in any form of formulation as a drug.