PPT-1 Ligand

Field Theory σ Bonding a 1g t 1u e g Combination of Metal and Ligand Orbitals in an Octahedral Complex 2 Overlap of metal orbitals and linear combination of ligand group orbitals. . docking. . in. . practice. Balázs . Jójárt. Today. …. you. . will. . learn. . how. . to. …. perform. . docking. . calculations. original. . ligand. . conformation. : . rigid. for. Ugur Sezerman. Sabanci University. What is docking?. Docking is finding the binding geometry of two interacting molecules . with known structures. The two molecules (“Receptor” and “Ligand”) can be:. Department of Chemistry. University of Victoria. Winter, 2013. Measurement of Binding Constants and Heats of Binding using Isothermal Titration Calorimeter. Acknowledgement. . Professor Hof. Classmates. Computer-Aided Drug Discovery. Mike Gilson. School of Pharmacy. mgilson@ucsd.edu. 2-0622. Outline. Overview of drug discovery. Structure-based computational methods. When we know the structure of the targeted protein. Cell Signaling and Signal Transduction: Communication Between Cells. Signal transduction. Extracellular ligand: 1st messenger. Autocrine: ligand binds to producing cell. Paracrine: ligand binds to a neighbor cell. Honors: Pincer . Chemistry. Rajiv K. and Mark B.. Pincer Chemistry. Pincer chemistry is utilized to facilitate interactions between specific atoms. Variety of pincer compounds exist and have several purposes. Acknowledgments. . A big thank you to the Miller and . Zercher. research groups for lending value chemicals for this project. Special thanks to the Department of Chemistry, UNH, for funding. . Colin . L. L. L. R. R. L. L. R. R. L. L. water. DOCKING SIMULATIONS. water. R. L. R. L. L. R. L. R. L. R. DOCKING SIMULATIONS. Computer-aided drug design (CADD). Known ligand(s). No known ligand. Known protein structure. Katherine . Jolley. . and Martin Wills. Department of Chemistry, The University of Warwick, Coventry, CV4 7AL, UK. Introduction. Results and Discussion. Conclusions and proposed reaction mechanism. Hydrogenation is . Pratt & . Cornely. , Chapter 10. Terms for Signal Transduction. Ligand (first messenger). Receptor (transducer). Primary Effector. Second . messenger. Second effector, etc.. Target proteins/DNA. Ligands. Be ready to answer!. 3.D.3 Signal Transduction. Signal transduction pathways link signal reception with cellular response.. Many chemical messengers cannot cross the plasma membrane. . Signal transduction . Structure-. based computer-aided drug . discovery (SB. -CADD) . approach:. helps to design and evaluate the quality, . in terms of affinity. , of series of ligands. .. Computational Methods in Drug Discovery. Simultaneous introduction of a pair of anionic ligands, A and B, of an A−B molecule such as H. 2. or CH. 3. ‐I. . A−B bond is broken, and M−A and M−B bonds are formed. . ▪. The oxidation state (OS), electron count (EC), and coordination number (CN) all increase by two units during the reaction.. Development of computational tools for . drug design. Seminar. Integrated structure- and ligand . based . in silico . approach to predict inhibition of cytochrome P450 2D6. INTRODUCTION. CYP2D6 . (Cytochrome P450, family 2, subfamily D, polypeptide 6).