Dengue virus (DENV), one of the members of genus Flavivirus is emerging as a global threat to human health. It had led to the emergence of dengue fever (flu-like illness), dengue shock syndrome, and the most severe dengue hemorrhagic fever (severe dengue with bleeding abnormalities). As Dengue hemorrhage diseases are the life-threatening ones, attempts are being made worldwide to design inhibitors for DENV-2 NS2B-NS3 protease. NS2B/NS3 protease plays a vital role in the replication of dengue virus. The trypsin-like serine protease domain of NS3 contains the functional catalytic triad His-51, Asp-75, and Ser-135 in the N-terminal region. Inhibition of the NS3 protease activity is expected to prevent the propagation of dengue virus. Current drug discovery methods are largely inefficient and thus relatively ineffective in tackling the growing threat to public health presented by emerging and remerging viral pathogens. Recently, there has been a need of interest in peptides and their mimetics as potential antagonists for dengue protease because these small peptides are unlikely to invoke an immune response since they fall below the immunogenic threshold. They are often potent and display fewer toxicity issues than small-molecule compounds as a result of high specificity. This study was conducted to design peptides as enzyme inhibitors of dengue virus NS3 protease through computational approach. Crystallographic structure of dengue protease was retrieved from Protein Data Bank (PDBID: 2FOM) and docked with the peptides and the results are analyzed. From the docking studies reported in this paper, tetrapeptide (Lys-Gly-Pro-Glu), pentapeptide (Ser-Ile-Lys-Phe-Ala) and hexapeptide (Ala-Ile-Lys-Lys-Phe-Ser) with glide energy -70.0 kcal/mol, -72.2 kcal/mol and - 80.4 kcal/mol respectively show promising results which can be considered for further optimization and in vitro studies.
Objective: The main objective of this study was to evaluate the antioxidant activity of Traditional Siddha Formulation (TSF) on CCl4Methods: In this study, plant materials were collected, shade dried, mixed in equal proportion and extraction process was done to prepare TSF. Liver injury was induced by intraperitoneal injection of 1 ml/kg body weight of both CCl induced liver fibrosis in rats.
Objective: The objective of the present work is to perfom in silico docking analysis against the molecular targets involved in diabetes mellitus using active compounds from Polyherbal powder. Materials and methods: Polyherbal powder is prepared using Gymnema sylvestre, Ocimum sanctum and Azadirachta indica. Three compounds from the polyherbal powder (identified using HR-LCMS) were used for the docking against the targets (α-glucosidase, α amylase, peroxisome proliferator activated receptor gamma). Docking was performed using Autodock 4.2 software. Pymol was used for the visualization of the docking result files. Results: Binding energy of Usnic acid (-4.25 kcal/mol for 1PRG, -6.69 kcal/mol for 3WY1, -5.72 kcal/mol for 4GQQ) was low as that of standard drug Metformin (-5.07 kcal/mol for 1PRG, -6.3 kcal/mol for 3WY1, -4.02 kcal/mol for 4GQQ). Conclusion: The polyherbal powder containing the lead compounds can be used for the treatment of diabetes mellitus.
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