Computational Studies of a-Chymotrypsin and ß-Glucuronidase Inhibitors
Dr Maria Yousuf; Dr Zaheer Qasmi; Dr M Iqbal Choudhary
LAP Lambert Academic Publishing
2019
pokkari
I have been extensively using in-silico based drug designing and discovery tools, for the following type of studies, Designing of Enzyme Inhibitors, against targeted receptors α-Chymotrypsin,β-Glucuronidase and α-Glucosidase, by using, ligand-based and structure-based Pharmacophore modeling; in-silico based Virtual Screening (Computational HTS) methods. I have identified and in-vitro evaluated novel inhibitors against, β-Glucuroniadse (US Patent). Protein Modeling and New Biological Targets Prediction methods are also used for 3D structure prediction of proteins and molecular docking studies to observe the binding pattern of ligand-receptor and protein-protein interactions (PPI). Physicochemical and Pharmacokinetics studies: are also conducting for the evaluation of physicochemical properties of drug candidates and their in-vivo predictive profiling of membrane permeability, pharmacokinetics and cytotoxicity studies, we are also exploring various connecting biological pathways of drugs, ligand-protein and protein-protein interactive connected channels to deeply understand the mechanism of drug interactive pathways, in various complex biological process.
