Fall course: Medicinal Chemistry

期末考试:2024年1月11日,8:30-10:30,3A109,开卷,请自带计算器,指标,参考资料,不得携带通讯设备。

12月27日最后一课:16:30 - 18:00,生院243。


Chapter 1 Introduction

Chapter 2a Drug Screening   2b Lead Optimization

Chapter 3a DMPK   3b Prodrug

Chapter 4 SAR   PDBs

Chapter 6 Cardiovascular Drugs   K+ channel    ACEI   Atorvastatin

Chapter 7 CNS

Chapter 5 Cancer  a  b  Folate


Problem Sets (please include your name and student ID in the file name and main text in a single WORD or PDF file;

email me with the subject of "problemset#" (#=1,2,3...) at kruan@ustc.edu.cn)

problem set 1 (due on 6pm, Oct. 9, 2023)

problem set 2 (due on 6pm, Oct. 30, 2023) Tutorial

problem set 3 (due on 6pm, Nov. 13, 2023 )   BCL-2 BCL-XL inhibitor    

problem set 4 (due on 6pm, Dec. 4, 2023)

problem set 5 (due on 6pm, Jan. 1, 2024)

Problem set grade


Further reading

"Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity", PNAS 2008

"Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma", Nature 2010

"Prioritization of cancer therapeutic targets using CRISPR–Cas9 screens", Nature 2019

"Structural basis for inhibition of a voltage-gated Ca2+ channel by Ca2+ antagonist drugs", Nature 2016

"Structural Mechanism for Statin Inhibition", Science 2001

"Application of the Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design", JMC 1994

"GLIVEC (STI571, IMATINIB),A RATIONALLY DEVELOPED,TARGETED ANTICANCER DRUG", Nat Rev Drug Disc 2002

"Epigenetic protein families: a new frontier for drug discovery", Nat Rev Drug Disc 2012

"Personalized medicine in oncology: the future is now", Nat Rev Drug Disc 2010

BET inhibitor, Nature 2010

Name of common cyclic compounds


Links

Pallas: powerful software to predict RO5 & PKPD etc in drug discovery   Pallas demo

Openbabel: Tanimoto Similarity and Structure converter   Openbabel-python

ACD: powerful software for chemical structure and NMR data processing

Pymol: biomolecular structure viewer    Pymolwiki

emolecules.com: compound search

clinicaltrials.gov: FDA drug database

drugbank

www.pdb.org Protein Data Bank

isiknowledge.com: literature

www.ebi.ac.uk/chembldb: ligand/target database

pubchem.ncbi.nlm.nih.gov: ligand/target database


Spring course: NMR methods

Chapter 2 product operator

Chapter 6a COSY

Chapter 6b TOCSY and NOESY

Chapter 7a HSQC and HMQC quadrature detection

Chapter 7b Sensitivity Enhanced HSQC and Trosy HSQC

Chapter 7b Supplement: HSQC titration

Chapter 7c HNCO and HN(CA)CO

Chapter 7d HNCA and HN(CO)CA     TROSY HNCA pulse

Chapter 7e HNCACB and HN(CO)CACB     TROSY HNCACB pulse

Chapter 7f Side Chain

Chapter 7g 3D NOESY

Chapter 7h New NMR Techniques    CEST


NMR Structure Calculation by Dr. Zhiyong Zhang

NMR Structure Calculation

Xplore-NIH tutorial


Problem Sets (please include your name and student ID in the file name and content, email me at kruan@ustc.edu.cn if possible)

Problem set followup


Links

A Comprehensive Discussion of HSQC and HMQC Pulse Sequences

Biological Magnetic Resonance Data Bank



Small molecule NMR structure elucidation

Download ACD/NMR Processor

Structure Elucidation by NMR in organic chemistry

UnderstandingNMR.zip

NMR in Drug Analysis

SummerNMR

Agilent 2012 NMR Data (Molecular Formula: C11H12O)

Agilent 2015 NMR Data (C10N2O2H12)

Tutorial