Insilico docking study of compounds elucidated from helicteres isora fruits with ampkinase- insulin receptor

Abstract

Insulin receptor (IR) proteins were essential intracellular signaling peptides in the insulin action cascade. Insulin receptor substrate proteins (IRS-1and IRS-2) serve and regulate the insulin level in the normal insulin action. The broad role of IRS-1 and IRS-2 in cell growth and survival reveals a common regulatory pathway linking development, somatic growth, fertility, neuronal proliferation, and aging to the core mechanisms used by vertebrates for nutrient sensing. Such type of proteins were cyclic adenosine monophosphate-activated protein kinase, this proteins play a key role in the insulin response and regulation. Type -2 Diabetes mellitus occurs during prolonged periods of peripheral insulin resistance due to inactivation of IRS proteins. The compounds isolated from the medicinal plants were safer than synthetic drugs and possess high bio activity. In the present study, four compounds were elucidated from fruits of Helicteres isora. The elucidated compounds were evaluated for the antidiabetic activity using in silico docking study. The receptor was analyzed for the active site and pocket finder tools. The aminoacids such as Phenylalanine, Lysine, Glutamic acid and Asparigine were predicted as active site binding residues. Docking studies were done through Autodock 4 software. All the compounds from fruits of Helicteres isora showed good docking profiles with AMP Kinase, except compound-3 (1,2,3,4-tetrahydro-1,5,6,8-tetramethyl-7-(2-methylprop-1-enylnaphthalene-4-ylpivalate). Finally the result from the study demonstrates that the HS-1, HS-2 and HS-4 posses potent anti diabetic activity against type-2 diabetes mellitus through drug action on AMP kinase cascade system.

Helicteres L. SPECIES (Malvaceae SENSU LATO) AS SOURCE OF NEW DRUGS: A REVIEW

“…123,124 Saponin-rich fractions also exhibit this activity in vitro and in vivo. 126,130 Molecular docking with insulin receptors was analyzed with compounds isolated from H. isora fruits, 183 and the results suggested that they may be useful for treating diabetes.…”

Molecular modelling and docking analysis of pleurocidin (an antimicrobial peptide) like peptides with enterotoxin H from Klebsilla pneumonia

“…The important docking parameters such as solvent accessibility, binding site prediction, hydrophobicity were analyzed in the receptor, the ligand and optimized for the docking as described elsewhere [22-28]. Active binding sites were predicted using the Cast P tool for studying the receptor protein ligand interactions [29-31]. Similarly, the active site binding sites of PL-peptide were predicted using the AcceleryTM and Cast P web tools.…”

Molecular docking based virtual screening of carbonic anhydrase IX with coumarin (a cinnamon compund) derived ligands

“…Number of synthetic and natural coumarin derivatives have been reported to many studies such as antimicrobial [22,23], analgesic- anti-inflammatory (24) and anticancer activity [25-28]. A report has demonstrated that coumarin substituted benzothiazole suppresses the protein tyrosine kinase activity and the use of coumarin in cancer therapy is gaining attention [29]. Thus, we report the binding features of coumarin derivatives with CAIX in the context of cancer (Figure 1).…”