Drug Discovery and Zika Virus
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1 Drug Discovery and Zika Virus Sandra Porter, PhD President, Digital World Biology LLC Adjunct Shoreline Community College, Austin Community College co-pi Bio-Link, Bio-Link.org AC2 Bio-Link Regional Center
2 Bioinformatics for Biotech Students Shoreline Community College Austin Community College 1 month (5 weeks) Hybrid in person 1 semester (16 weeks) On-line 4 areas - Molecular Structures - Molecular Sequences - Genetic Variation - Database searching
3 Empowering students through digital biology Students are going to have life-long relationship with scientific topics Climate change Personalized medicine Food, Water Environment A common set of digital tools & skills equips students for life-long exploration
4 Bioinformatics Skills & Tools 1. Being able to find information & use databases 2. BLAST - nucleotide & protein 3. Multiple alignments 4. Being able to make & understand graphs 5. Use and interpret molecular structures Demonstrate importance of bioinformatics skills to students
5 What is Zika virus? Zika virus is transmitted by the Aedes aegypti mosquito & sex
6 What is Zika virus?
7 Why study Zika virus?
8 General approach 1. Use BLAST to find a structure of a drug bound to a related virus 2. Use molecular modeling to identify key residues that are bound to the drug 3. Use BLAST to see if those same residues are present in protein from Zika virus
9 NCBI Zika Virus Resource
10 Where is Zika Virus?
11 Where is Zika Virus? Is Zika virus in your neighborhood?
12 NCBI Zika Virus Resource
13 Expasy ViralZone
14 Expasy ViralZone
15 NCBI Zika Virus Resource
16 Zika Virus Reference Genome
17 Zika Virus Reference Genome
18 Zika Virus Reference Genome
19 Find structures of related proteins & drugs Choose a protein: - NS3 protease or - NS5 RNA polymerase
20 Zika Protein BLAST search
21 Use BLAST to search for structures
22 NS3 Protease
23 NS5 RNA polymerase search
24 Find structures of related proteins & drugs Pick a structure to study: - Must contain right protein - Must contain drug / inhibitor *might need more than 100 structures (default)
25 Find structures of related proteins & drugs
26 Find structures of related proteins & drugs
27 General approach 1. Use BLAST to find a structure of a drug bound to a related virus 2. Use molecular modeling to identify key residues that are bound to the drug 3. Use BLAST to see if those same residues are present in protein from Zika virus
28 Example: HCV & Sovaldi (Sofusbuvir) 4WTG - inhibits Hepatitis C virus RNA polymerase Identify residues that bind to the drug 1. Download 4WTG, open in Molecule World 2. Open sequence viewer, select the drug (6GS) 3. Open selection menu > select nearby 4. Open Show/Hide menu > Show all residues 5. Color by residue
29 Example: HCV & Sovaldi (Sofusbuvir)
30 General approach 1. Use BLAST to find a structure of a drug bound to a related virus 2. Use molecular modeling to identify key residues that are bound to the drug 3. Use BLAST to see if those same residues are present in protein from Zika virus
31 Example: HCV & Sovaldi (Sofusbuvir) Are the HCV residues that bind to Sovaldi present in Zika virus? 1. Use BLAST to align 4WTG protein sequence with Zika virus RNA polymerase. 2. Look for the key HCV residues in Zika virus.
32 Aligning 4WTG to NS5 with BLAST
33
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