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    A SCIENTIFIC PHARMACOGNOSY ON GAUCHER’S DISEASE: AN IN SILICO ANALYSIS
    (Springer Science and Business Media, 2022-04) Sasikumar, A P; Ramaswamy, S K; Sudhir, S
    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.
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    IN SILICO SCREENING OF PHYTOCOMPOUNDS TO TARGET MALARIAL PLASMEPSIN II USING DOCKING ANALYSIS
    (2011-07-01) Muthusamy, Jeyam; Periyasamy, Shanthi; Palanisamy, Ravikumar; Ganeshan, Shalini
    Malaria, a global disease affecting 300-500 million and resulting in death of one to two million people annually, is caused by the protozoa, Plasmodium. The most deadly species Plasmodium falciparum is becoming increasingly resistant to drugs and it becomes essential to find out new antimalarial agents. Haemoglobin degradation is a parasite specific catabolic process and is very essential for the survival of parasite inside the human body. Two asparatic proteases from Plasmodium falciparum, Plasmepsin (Plm) I and II, initiate the degradation of haemoglobin. In this study, the haemoglobin degrading enzyme Plasmepsin II had been used as the target macromolecule. The phytocompounds and the synthetic drugs were docked in the active site of Plasmepsin II using glide software. Docked compounds were ranked according to the glide values and it was concluded that 6 natural compounds showed better results than the drugs and can be used against malarial Plasmepsin II.