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Genome to Future Drug Discovery and Design in Cancer and Infectious Diseases Dr. B.K. Malik School of Engineering & Technology, Department of Biotechnology Sharda University Greater Noida,UP DRUG DISCOVERY AND DEVELOPMENT PROCESS CAN BE DIVIDED INTO SEVERAL PHASES Phase 1 Safety Phase 2 Efficacy Lead compound Phase 3 Efficacy Efficacy & selectivity Drug metabolism & toxicity assessment 2 years Appropriate target? 2 years Appropriate selectivity? Prediction of Human Toxicity 4 years Unanticipated drug SS responses Lack of efficacy in some patients THE PROCESS OF DRUG DISCOVERY AND DRUG DEVELOPMENT. THROUGHOUT PROCESS THERE ARE ISSUES WHICH HAVE SIGNIFICANT IMPLICATIONS FOR SUCCESS OF THE DRUG TO DEVELOP A PHARMACOGENOMIC DATABASES FOR ETIOLOGY, INDICATION, PREVELANCE,CHEMOTHERAPEUTIC INDICATIONS, CONTRAINDICATIONS AND DRUG-DRUG INTERACTIONS WITH A VIEW TO ESTABLISH THE ROLE OF PHARMACOGENETIC POLYMORPHISM IN DIFFERENTIAL CANCER DRUG RESPONSE IN AND INFECTIOUS DISEASES WITH SPECIAL REFERENCE TO THE INDIAN POPULATION. DATABASES ADD TO THE KNOWLEDGE OF DISEASES AND CAN BE USED IN DIFFERENT WAYS E.g. TO ANALYSE MECHANISMS OR TO RETRIEVE RETROSPECTIVE AND PROSPECTIVE INFORMATION ON CLINICAL PRESENTATION, DISEASE PHENOTYPE, LONG-TERM PROGNOSIS, AND EFFICACY OF THERAPEUTIC OPTIONS. THE CLINICAL INFORMATION MAY BE CRUCIAL FOR THE DEVELOPMENT OF NEW TREATMENTS INCLUDING DRUG DESIGN PREVELANCE OF TUBERCULOSIS Allergy prevalence is increasing across the World, including India. Rising Industrialization and pollution are among the factors contributing this increase Currently asthma prevalence in different parts of India varies between 4% and 20% The increase in air pollution has been blamed for the rise in the prevalence of asthma The International study on Asthma and Allergies in Children (ISAAC) has also revealed much higher prevalence in developed countries compared to South-East Asia. Cancer of the cervix is the most common cancer among Women in developing countries. Rates for this cancer have been declining in developed countries partly as a result of improved socio-economic circumstances, better access to medical facilities and screening. Cancer of the cervix is the second most common in Women, comprising 16.6% of all cancers. It is the most common cancer in black (31.2%) and colored (22.9%) Second most common in Asian (8.9%) and fourth most common in white Women (2.7%) MTb SYSBORG DRUG-ACTIVITY QUERY RESULTS M Tuberculosis SysBorg MODELING OF PROTEINS FOR TUBERCULOSIS Target Template 3D STRUCTURE OF Emb A BY MODELLER RAMACHANDRAN PLOT Active Site of the EmbA Protein Docked Structure of EmbA Protein with UDP-GlcNAc Emb B PROTEIN MODELING 3D STRUCTURE OF Emb B BY MODELLER RAMACHANDRAN PLOT Active Site of the Emb B Protein Docked Structure of Emb B Protein with UDP-GlcNAc EMB B MUTATED PROTEIN 3D STRUCTURE OF EMB B PROTEIN BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE EMB B MUTATED PROTEIN DOCKED STRUCTURE OF EMB B MUTATED PROTEIN WITH UDP-GlcNAc Emb C Protein Modeling Template Target 3D Structure of Emb C By Modeller RAMACHANDRAN PLOT Active Site of the Emb C Protein Docked Structure of Emb C Protein with UDPGlc NAC MODELING OF PROTEINS FOR DIARRHOEA TEMPLATE TARGET 3D Structure of Human Elongation Factor 2 kinase By Modeller RAMACHANDRAN PLOT Active Site For Elongation Factor-2kinase Protein Docked Structure of Human Elongation Factor2-kinase Protein with STAUROSPORINE HUMAN AFAMIN PRECURSOR PROTEIN MODELING Target Template 3D STRUCTURE OF HUMAN AFAMIN PRECURSOR BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE HUMAN AFAMIN PRECURSOR PROTEIN Docked Structure of Human Afamin Precursor with MALVIDIN (Natural Ligand) IHA-HUMAN INHIBIN ALPHA CHAIN PRECURSORHOMOSAPIENS PROTEIN MODELING 3D STRUCTURE OF IHA-HUMAN INHIBIN ALPHA CHAIN PRECURSORHOMOSAPIENS THROUGH MODELLER RAMACHANDRAN PLOT Active Site of IHA-HUMAN INHIBIN ALPHA CHAIN PRECURSOR Protein Docked Structure of Human Inhibin Alpha Chain with LEUTEOLIN (Natural Ligand) HUMAN LONG CHAIN FATTY ACIDCoA LIGASE 5 PROTEIN MODELING 3D STRUCTURTE OF HUMAN LONG CHAIN FATTY ACID CoA LIGASE 5 BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE HUMAN LONG CHAIN FATTY ACID CoA LIGASE 5 DOCKED STRUCTURE OF HUMAN LONG CHAIN FATTYACID CoA LIGASE 5 PROTEIN WITH PYRAZINAMIDE Docked Structure of Human Long Chain fatty acid CoA Ligase 5 Protein with DELPHINIDIN (Natural Ligand) G-PROTEIN AOUPLED RECEPTRO CHEMR23 PROTEIN MODELING TARGET TEMPLATE 3D STRUCTURTE OF G-PROTEIN AOUPLED RECEPTRO CHEMR23 PROTEIN BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF G-PROTEIN AOUPLED RECEPTRO CHEMR23 PROTEIN DOCKED STRUCTURE OF G-PROTEIN AOUPLED RECEPTRO CHEMR23 PROTEIN WITH AMYLOID BETA PEPTIDE Docked Structure of G-PROTEIN AOUPLED RECEPTRO CHEMR23 PROTEIN with CYANIDIN (Natural Ligand) MODELLING OF PROTEINS FOR HIV TARGET TEMPALTE 3D STRUCTURE OF HIV INTEGRASE OBTAINED THROUGH MODELLER RAMACHANDRAN PLOT ACTIVE SITE FOR HIV INTEGRASE PROTEIN DOCKING STRUCTURE OF HIV INTEGRASE PROTEIN WITH FLAVOPIRODOL (Natural Ligand) DOCKING STRUCTURE OF HIV INTEGRASE PROTEIN WITH QO2793(SMALL PEPTIDE) MUTATED HIV INTEGRASE 3D STRUCTURE OF MUTATED HIV INTEGRASE RAMACHANDRAN PLOT ACTIVE SITE FOR MUTATED HIV INTEGRASE Docked structure of MUTATED HIV INTEGRASE with FLAVOPIRIDOL (Natural Ligand) DOCKED STRUCTURE MUTATED HIV INTEGRASE WITH 1QCJB(SMALL PEPTIDE) GAG-POL POLYPROTEIN 3D STRUCTURE OF GAG-POL POLYPROTEIN BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE GAG-POL POLY PROTEIN DOCKED STRUCTURE OF GAG-POL POLY PROTEIN WITH RO 31-8959(CHEMICAL LIGAND) Docked structure of HIV Gag-Pol Polyprotein and 2BDS(SMALL PEPTIDE) MUTATED GAG-POL POLYPROTEIN ACTIVE SITE OF THE MUTATED GAG-POL POLY PROTEIN Docked structure of Mutated HIV Gag-Pol Protein and Abrelix Docked structure of Mutated HIV Gag-Pol Polyprotein and Q40772(Small Peptide) MODELING OF PROTEINS FOR NEUROLOGICAL DISORDERS ACY2_HUMAN ASPARTOACYLASE 3D STRUCTURE OF ACY2_HUMAN ASPARTOACYLASE BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE ACY2_HUMAN ASPARTOACYLASE DOCKED STRUCTURE OF ACY2_HUMAN ASPARTOACYLASE WITH D-ASPARTIC ACID CAH3_HUMAN Carbonic anhydrase Protein Modeling 3D STRUCTURE OF CAH3_HUMAN Carbonic anhydrase Protein BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE CAH3_HUMAN Carbonic anhydrase Protein DOCKED STRUCTURE OF CAH3_HUMAN Carbonic anhydrase Protein WITH ACETAZOLAMODE GAMMA-AMINOBUTYRIC ACID(GABA) A RECEPTOR PROTEIN MODELING Target Template 3D STRUCTURE OF gamma-aminobutyric acid (GABA) A receptor BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE gamma-aminobutyric acid (GABA) A receptor DOCKED STRUCTURE OF gamma-aminobutyric acid (GABA) A receptor WITH GABACULINE GLUTAMATE TRANSPORTER 3D STRUCTURE OF GLUTAMATE TRANSPORTER BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE GLUTAMATE TRANSPORTER DOCKED STRUCTURE OF GLUTAMATE TRANSPORTER WITH LIDOCANE GBRA6_HUMAN Gamma-aminobutyric-acid receptor alpha-6 subunit precursor 3D STRUCTURE OF GBRA6_HUMAN Gamma-aminobutyric-acid receptor alpha-6 subunit precursor BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE GBRA6_HUMAN Gammaaminobutyric-acid receptor alpha-6 subunit precursor DOCKED STRUCTURE OF GBRA6_HUMAN Gammaaminobutyric-acid receptor alpha-6 subunit precursor WITH FELBAMATE MODELING OF PROTEINS FOR BREAST CANCER TUBULIN BETA-1 CHAIN PROTEIN 3D STRUCTURE OF 2BTOA BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE 2BTOA PROTEIN DOCKED STRUCTURE OF TUBULIN BETA-1 CHAIN PROTEIN WITH CALPHOSTIN-I (chemsketch) DOCKED STRUCTURE OF TUBULIN BETA-1 CHAIN PROTEIN WITH 2BDS (small poly-peptide) MUTATED TUBULIN BETA-1 CHAIN PROTEIN 3D STRUCTURE OF 10FUA BY MODELLER RAMACHANDRAN PLOT ACTIVE SITE OF THE 1OFUA PROTEIN DOCKED STRUCTURE OF MUTATED TUBULIN BETA-1 CHAIN PROTEIN WITH CALPHOSTIN-I (chemsketch) DOCKED STRUCTURE OF MUTATED TUBULIN BETA-1 CHAIN PROTEIN WITH 2BDS (small poly-peptide) CONCLUSION THE DATABASES MODEL PRESENTED AND APPLIED HERE WILL ALSO BE USEFUL FOR THE ANALYSIS OF THE GENES TO BE FOUND TOGETHER ALL THESE DATABASES ADD CONSIDERABLY TO OUR KNOWLEDGE ABOUT MECHANISMOF ACTION, DRUGDRUG INTERACTION, IMMUNODEFECIENCIES, GENETICS, AND TREATMENT. PHARMACOGENOMIC DATA BASES TOOLS CAN BE APPLIED TO DRUG DEVELOPMENT WITH THE AIM TO INCREASE THE EFFICIENCY OF THE PROCESS AND THE QUALITY OF PRODUCT. IT MAY BE CONCLUDED THAT MODELS OF PROTEINSOF DIFFERENT DISEASES SHALL HELP IN UNDERSTANDING DISEASE PROCESSES AND DRUG DESIGN.