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This publication is based on peer-reviewed manuscripts from the 2019 Conference on Drug Design & Discovery Technologies (CDDT) held at Ramaiah University of Applied Sciences, India. Providing a wide range of up to date topics on the latest advancements in drug design and discovery technologies, this book ensures the reader receives a good understanding of the scope of the field. Aimed at scientists, students, regulators, academics and consultants throughout the world, this book is an ideal resource for anyone interested in the state of the art in drug design and discovery.
This publication is based on peer-reviewed manuscripts from the 2019 Conference on Drug Design & Discovery Technologies (CDDT) held at Ramaiah University of Applied Sciences, India. Providing a wide range of up to date topics on the latest advancements in drug design and discovery technologies, this book ensures the reader receives a good understanding of the scope of the field. Aimed at scientists, students, regulators, academics and consultants throughout the world, this book is an ideal resource for anyone interested in the state of the art in drug design and discovery.
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Inhaltsangabe
Part 1: Structure Based Drug Design Approach; MOLECULAR DYNAMICS SIMULATIONS ON BACILLUS SUBTILIS EngA - FOR EXPLORING NUCLEOTIDE DEPENDENT CONFORMATIONS; ERRORS MADE IN AB INITIO+ HOMOLOGY-BASED PROTEIN STRUCTURE PREDICTION TOOLS ARISE DUE TO LACK OF CONSIDERATION OF IMPACT FORCES; PARADIGM SHIFT IN RESEARCH FOCUS: COMPUTATIONAL SOFTWARES IN CANCER BIOLOGY; VIRTUAL SCREENING OF BIO-ACTIVE COMPOUNDS AS AN INHIBITOR OF C-FLIP PROTEIN FOR CANCER TREATMENT; FRAGMENT-BASED DESIGN OF NOVEL INHIBITORS OF HPV 16 E6 ONCOPROTEIN: MOLECULAR DOCKING, MOLECULAR DYNAMICS SIMULATION AND IN SILICO ADME ANALYSIS; DESIGN AND SYNTHESIS OF NOVEL POLY ADP-RIBOSE POLYMERASE 1 (PARP1) INHIBITORS FOR THE TREATMENT OF SOLID TUMORS; IN SILICO EVALUATION OF THE ROLE OF PHYTOCHEMICALS IN ALZHEIMER'S DISEASE THROUGH WNT SIGNALING MODULATION; IDENTIFICATION OF POTENTIAL VEGFR2 INHIBITORS EMPLOYING E-PHARMACOPHORE MODEL, VIRTUAL SCREENING, MOLECULAR DYNAMIC SIMULATION AND ADME ANALYSIS; DEVELOPMENT OF NEW NEPRILYSIN INHIBITOR AS A MODULATOR OF CHRONIC KIDNEY AND HEART DISEASE USING IN SILICO DRUG REPURPOSING APPROACH; ANTICANCER POTENTIAL OF PHYTOCONSTITUENTS MODULATING NA/ K ATPASE PUMP; A NOVEL REPURPOSING STRATEGY; IN SILICO HIT IDENTIFICATION, DRUG REPURPOSING, PHARMACOKINETIC AND TOXICITY PREDICTION OF c-MET KINASE INHIBITORS FOR CANCER THERAPY; DESIGN OF POTENT TELOMERASE INHIBITORS USING STRUCTURE BASED APPROACHES; MOLECULAR DOCKING BASED SCREENING OF "NITROGEN CONTAINING BISPHOSPHONATE CONJUGATE WITH HYDROXYAPETITE" ACTIVE CONSTITUENTS TOWARDS MELVONATE PATHWAY IN FINDING POTENT INHIBITORS FOR ANTI-OSTEOPOROTIC ACTIVITY; ZANAPEZIL, A POTENTIAL REPURPOSABLE DRUG AGAINST HUNTINGTON DISEASE: AN IN SILICO FORECAST; DRUG REPURPOSING FOR HEPATOCELLULAR CARCINOMA VIA VIRTUAL SCREENING INTEGRATED WITH BIOINFORMATICS ANALYSIS; AN IN SILICO TARGET SPECIFIC DRUG REPURPOSING APPROACH FOR MULTIPLE SCLEROSIS; Part 2: Structure Based Drug Design and Biological Evaluation; DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION OF 3-PHENYLISOXAZOLO[5,4-D]PYRIMIDINE DERIVATIVES AS ANTICANCER AGENTS.; QSAR AND DOCKING STUDIES ON TRIAZOLE BENZENE SULFONAMIDES WITH HUMAN CARBONIC ANHYDRASE IX INHIBITORY ACTIVITY; DESIGN AND SYNTHESIS OF SOME NOVEL ERLOTINIB DERIVATIVES AS POTENTIAL EGFR KINASE INHIBITORS; DESIGN, SYNTHESIS AND CHARACTERIZATION OF NOVEL SERIES OF 1,3-THIAZOLE CONTAINING HETEROCYCLES AS INHIBITORS OF DHFR FOR USE AS ANTICANCER AGENTS; IN SILICO AND IN VITRO STUDIES OF BENZOHYDRAZIDE ANALOGUES AS POTENT ANDROGEN RECEPTOR ANTAGONIST; DESIGN, MOLECULAR DOCKING, SYNTHESIS AND ANTI-FUNGAL ACTIVITY OF NOVEL BENZIMIDAZOLE DERIVATIVES; SYNTHESIS, ANTIOXIDANT ACTIVITY AND COMPUTATIONAL STUDIES OF 2-SUBSTITUTED-L-THIAPROLINES; DESIGN, SYNTHESIS, CHARACTERISATION AND ANTIFUNGAL ACTIVITY OF NOVEL PYRIMIDONE DERIVATIVES; Part 4: Chemical Synthesis and Biological Evaluation; MICROWAVE-ASSISTED SYNTHESIS OF 4-BENZYLIDENE-2-(2-FLUOROPHENYL) OXAZOL-5(4H)-ONE DERIVATIVES CATALYSED BY EGG SHELL POWDER AND EVALUATION OF THEIR ANTI-MICROBIAL ACTIVITY; SYNTHESIS OF OXAZOLOQUINOLONE DERIVATIVES AND EVALUATION OF THEIR POTENCY TO REACTIVATE RAT BRAIN ACETYLCHOLINESTERASE INHIBITED BY CHLORPYRIFOS; Part 5:
Part 1: Structure Based Drug Design Approach; MOLECULAR DYNAMICS SIMULATIONS ON BACILLUS SUBTILIS EngA - FOR EXPLORING NUCLEOTIDE DEPENDENT CONFORMATIONS; ERRORS MADE IN AB INITIO+ HOMOLOGY-BASED PROTEIN STRUCTURE PREDICTION TOOLS ARISE DUE TO LACK OF CONSIDERATION OF IMPACT FORCES; PARADIGM SHIFT IN RESEARCH FOCUS: COMPUTATIONAL SOFTWARES IN CANCER BIOLOGY; VIRTUAL SCREENING OF BIO-ACTIVE COMPOUNDS AS AN INHIBITOR OF C-FLIP PROTEIN FOR CANCER TREATMENT; FRAGMENT-BASED DESIGN OF NOVEL INHIBITORS OF HPV 16 E6 ONCOPROTEIN: MOLECULAR DOCKING, MOLECULAR DYNAMICS SIMULATION AND IN SILICO ADME ANALYSIS; DESIGN AND SYNTHESIS OF NOVEL POLY ADP-RIBOSE POLYMERASE 1 (PARP1) INHIBITORS FOR THE TREATMENT OF SOLID TUMORS; IN SILICO EVALUATION OF THE ROLE OF PHYTOCHEMICALS IN ALZHEIMER'S DISEASE THROUGH WNT SIGNALING MODULATION; IDENTIFICATION OF POTENTIAL VEGFR2 INHIBITORS EMPLOYING E-PHARMACOPHORE MODEL, VIRTUAL SCREENING, MOLECULAR DYNAMIC SIMULATION AND ADME ANALYSIS; DEVELOPMENT OF NEW NEPRILYSIN INHIBITOR AS A MODULATOR OF CHRONIC KIDNEY AND HEART DISEASE USING IN SILICO DRUG REPURPOSING APPROACH; ANTICANCER POTENTIAL OF PHYTOCONSTITUENTS MODULATING NA/ K ATPASE PUMP; A NOVEL REPURPOSING STRATEGY; IN SILICO HIT IDENTIFICATION, DRUG REPURPOSING, PHARMACOKINETIC AND TOXICITY PREDICTION OF c-MET KINASE INHIBITORS FOR CANCER THERAPY; DESIGN OF POTENT TELOMERASE INHIBITORS USING STRUCTURE BASED APPROACHES; MOLECULAR DOCKING BASED SCREENING OF "NITROGEN CONTAINING BISPHOSPHONATE CONJUGATE WITH HYDROXYAPETITE" ACTIVE CONSTITUENTS TOWARDS MELVONATE PATHWAY IN FINDING POTENT INHIBITORS FOR ANTI-OSTEOPOROTIC ACTIVITY; ZANAPEZIL, A POTENTIAL REPURPOSABLE DRUG AGAINST HUNTINGTON DISEASE: AN IN SILICO FORECAST; DRUG REPURPOSING FOR HEPATOCELLULAR CARCINOMA VIA VIRTUAL SCREENING INTEGRATED WITH BIOINFORMATICS ANALYSIS; AN IN SILICO TARGET SPECIFIC DRUG REPURPOSING APPROACH FOR MULTIPLE SCLEROSIS; Part 2: Structure Based Drug Design and Biological Evaluation; DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION OF 3-PHENYLISOXAZOLO[5,4-D]PYRIMIDINE DERIVATIVES AS ANTICANCER AGENTS.; QSAR AND DOCKING STUDIES ON TRIAZOLE BENZENE SULFONAMIDES WITH HUMAN CARBONIC ANHYDRASE IX INHIBITORY ACTIVITY; DESIGN AND SYNTHESIS OF SOME NOVEL ERLOTINIB DERIVATIVES AS POTENTIAL EGFR KINASE INHIBITORS; DESIGN, SYNTHESIS AND CHARACTERIZATION OF NOVEL SERIES OF 1,3-THIAZOLE CONTAINING HETEROCYCLES AS INHIBITORS OF DHFR FOR USE AS ANTICANCER AGENTS; IN SILICO AND IN VITRO STUDIES OF BENZOHYDRAZIDE ANALOGUES AS POTENT ANDROGEN RECEPTOR ANTAGONIST; DESIGN, MOLECULAR DOCKING, SYNTHESIS AND ANTI-FUNGAL ACTIVITY OF NOVEL BENZIMIDAZOLE DERIVATIVES; SYNTHESIS, ANTIOXIDANT ACTIVITY AND COMPUTATIONAL STUDIES OF 2-SUBSTITUTED-L-THIAPROLINES; DESIGN, SYNTHESIS, CHARACTERISATION AND ANTIFUNGAL ACTIVITY OF NOVEL PYRIMIDONE DERIVATIVES; Part 4: Chemical Synthesis and Biological Evaluation; MICROWAVE-ASSISTED SYNTHESIS OF 4-BENZYLIDENE-2-(2-FLUOROPHENYL) OXAZOL-5(4H)-ONE DERIVATIVES CATALYSED BY EGG SHELL POWDER AND EVALUATION OF THEIR ANTI-MICROBIAL ACTIVITY; SYNTHESIS OF OXAZOLOQUINOLONE DERIVATIVES AND EVALUATION OF THEIR POTENCY TO REACTIVATE RAT BRAIN ACETYLCHOLINESTERASE INHIBITED BY CHLORPYRIFOS; Part 5:
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