Molecular Docking of New Alpha-Glucosidase Inhibiting Anthracenone Used Against Some Selected Type II Diabetes Receptors (Published)
Type II diabetes is a chronic metabolic disorder characterized by an impaired insulin action, early insulin resistance, and a decline and ultimate failure of beta cell function. In addition, both fasting and postprandial glucose levels in the blood are high. Compared to controls, type II diabetics have reduced insulin stimulated glucose disposal in all insulin sensitive tissues, particularly skeletal muscle, liver, and fat. Improving tissue sensitivity to insulin is a major clinical goal to help ameliorate not only abnormal glucose metabolism, but also some of the cardiovascular risk factors that accompany this syndrome. Treatment of diabetes include: enhancement of the action of insulin at the target tissues, with the use of sensitizers like thiozolidinediones; stimulation of endogenous insulin secretion with the use of sulfonylureas and reduction of the demand for insulin using specific enzyme inhibitors like acarbose, miglitol. However, there is a burden of unwanted side effects like diarrhea, dyspepsia, nausea, myocardial infarction, peripheral edema and dizziness with the use of these drugs. Type II diabetes is expected to reduce ten-year-shorter life expectancy. To this effect, Plants have been an exemplary source of drugs due to their ability to restore the function of pancreatic tissues by causing an increase in insulin output, inhibiting the intestinal absorption of glucose or facilitating metabolites in insulin dependent processes.The inhibitors used was a new alpha-glucosidase inhibiting anthracenone isolated from the barks of Harunganamadagascariensis Lam. The new anthracenonecompounds were designed using Chemoffice 2004.The binding free energy for the ligand-receptor interactions as well as important amino acid residues responsible for the stabilization of the ligand in the active site of the receptor was reported using Auto Dock Vina, Pymol viewer and Discovery Studio Visualizer.
Keywords: Binding affinity, DFT, Discovery Studio Visualizer, Molecular Descriptors, Molecular Docking, type-2 diabetes
Optimization and Molecular Docking Studies On 2,2,2-Triphenylacetophenone Phenylhydrazone and Its Analogues as Anti-Tubercular Agent (Published)
Density functional theory with 6-31G* as basis set have been used to examine selected Phenylhydrazone of 2,2,2-triphenylacetophenone and two analogues. The electronic descriptors obtained from the optimization of studied compounds are reported. It was discovered that dipole moment correlated well with the scoring. Also, inhibiting ability of selected Phenylhydrazones were observed using docking studies.
Keywords: DFT, Docking., Mycobacterium Tuberculosis, Phenylhydrazone
Optimization and Molecular Docking Studies on 2, 2, 2-Triphenylacetophenone Phenylhydrazone and Its Analogues as Anti-Tubercular Agent (Published)
Density functional theory with 6-31G* as basis set have been used to examine selected Phenylhydrazone of 2,2,2-triphenylacetophenone and two analogues. The electronic descriptors obtained from the optimization of studied compounds are reported. It was discovered that dipole moment correlated well with the scoring. Also, inhibiting ability of selected Phenylhydrazones were observed using docking studies.
Keywords: DFT, Docking., Mycobacterium Tuberculosis, Phenylhydrazone