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Adriano D. Andricopulo Medicinal Chemistry and Drug Discovery

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Adriano D. Andricopulo

Medicinal Chemistry and Drug Discovery

Page 3: Adriano D. Andricopulo - Portal IFSC...In Silico Studies Potency Affinity Selectivity Experimental Ligand-Receptor Structures Bioactive Conformations Intermolecular Interactions Ligand-lnduced

NATIONAL E INTERNATIONAL

PARTNERSHIPS

Affinity

PKADME

Toxicity

Efficacy

Selectivity

Potency

DRUG

L.G. Ferreira; A.D. Andricopulo. Lancet Infectious Disease, 19, 125-127, 2019.L.G. Ferreira, A.D. Andricopulo. Burger’s Medicinal Chemistry and Drug Discovery, in press: 8th Edition, 2020.

Page 6: Adriano D. Andricopulo - Portal IFSC...In Silico Studies Potency Affinity Selectivity Experimental Ligand-Receptor Structures Bioactive Conformations Intermolecular Interactions Ligand-lnduced

Page 7: Adriano D. Andricopulo - Portal IFSC...In Silico Studies Potency Affinity Selectivity Experimental Ligand-Receptor Structures Bioactive Conformations Intermolecular Interactions Ligand-lnduced

Chagas’ disease

Violacein

N-acylhydrazones

Aphidicolin Derivatives

1,2,4-oxadiazoles

Hydroxy-indoles Dithiocarbazates

Imides

Imidazoles

Spirooxindoles

Diarylheptanoids

Page 8: Adriano D. Andricopulo - Portal IFSC...In Silico Studies Potency Affinity Selectivity Experimental Ligand-Receptor Structures Bioactive Conformations Intermolecular Interactions Ligand-lnduced

Chagas’ disease - cruzain

Benzimidazoles

PyrimidinesThiosemicarbazones

N-acylhydrazones

Chalcones

Cyclic imides

Carbamoyl Imidazoles Oxadiazoles

Page 9: Adriano D. Andricopulo - Portal IFSC...In Silico Studies Potency Affinity Selectivity Experimental Ligand-Receptor Structures Bioactive Conformations Intermolecular Interactions Ligand-lnduced

Leishmaniasis

Piericidins

Polyketides

Dinactins

Vinylic acids

Hexadepsipeptides

HydrazonesBenzodiazepines

Page 10: Adriano D. Andricopulo - Portal IFSC...In Silico Studies Potency Affinity Selectivity Experimental Ligand-Receptor Structures Bioactive Conformations Intermolecular Interactions Ligand-lnduced

Anticancer (tubulin)

Acridinones

Piperlongumine analogs

Thiosemicarbazones

Migrastatin analogsIndoles Chalcones

Discodermolide analogs

Diarylheptanoids

Acylhydrazones

Ligand

Assessment of Programs for Ligand Binding Afﬁnity Predictionpwp.gatech.edu/.../385/2018/...of-Programs-for-Ligand-Binding-Affinit… · observed binding energies for ligand–receptor

Stimulus-lnduced Oscillations in Guard Cell Cytosolic … · The Plant Cell, Vol. 7, 1207-1219, August 1995 O 1995 American Society of Plant Physiologists Stimulus-lnduced Oscillations

Ligand substitution dynamics

Methohexital-lnduced Change s in Spectra l Powe r of

Fas and Fas Ligand in Embryos and Adult Mice: Ligand

Ligand Bio Presentation

Predicting target-ligand interactions using protein ligand-binding site

Metal-Ligand Bond

Ligand Exchange Mechanisms

Protein Ligand Docking

Ligand Binding Domain

Protein – ligand ppt

Ligand chemistry

Ligand Design

LIGAND-BINDING ASSAYS

Ascorbate Free Radical Reductase mRNA Levels Are lnduced ... · Plant Physiol. (1995) 108: 411-418 Ascorbate Free Radical Reductase mRNA Levels Are lnduced by Wounding Alexander A

©Duane Sears Reversible Ligand Binding Reactions ... · Reversible Ligand Binding Reactions: Biological Significance and ... MONOVALENT equilibrium ligand ... Acetate Equilibrium

Ligand-Controlled Regioselectivity in the …digital.csic.es/bitstream/10261/64805/4/Ligand-Controlle...alkenyl ligand and subsequently the branched vinyl sulfide. Particularly, RhI

Analysis of Stress-lnduced or Salicylic Acid-lnduced ...kinetics of PR1 a induction, transformant E-3, determined to have a single copy of the chimeric gene by DNA gel blot analysis

Early Events lnduced by the Elicitor Cryptogein in Tobacco ...The Plant Cell, Vol. 9, 2077-2091, November 1997 O 1997 American Society of Plant Physiologists Early Events lnduced by

LIGAND PHARMACEUTICALS INCORPORATED · Hovione Hovione Farmaciencia IPR&D In-Process Research and Development Ligand Ligand Pharmaceuticals Incorporated, including subsidiaries

Statistical Thermodynamics: Ligand Binding - KinemageStatistical Thermodynamics: Ligand Binding Based on Cantor & Schimmel, Chapt. 15 LIGAND EQUILIBRIA Macroscopic and microscopic

Ethylene-lnduced lncrease in Glutamine Synthetase Activity and

Stress-lnduced Phenylpropanoid Metabolism - Plant Cell · The Plant Cell, Vol. 7, 1085-1097, July 1995 0 1995 American Society of Plant Physiologists Stress-lnduced Phenylpropanoid

Protein-Ligand Interactions Are Responsible for Signal ...Dynamic Protein-Ligand Interaction Dynamic interaction between Protein (T, target) and Ligand (L) assumes equilibrium The

ADRIANO D. ANDRICOPULOADRIANO D. ANDRICOPULO … · INIBIÇÃO ENZIMÁTICAINIBIÇÃO ENZIMÁTICA Mecanismo de Ação. Exemplos de Inibidores Enzimáticos Não-Competitivos na Terapêutica

LIGAND PHARMACEUTICALS INCORPORATED · subsidiaries - Ligand JVR, Allergan Ligand Retinoid Therapeutics, Seragen, Inc., or Seragen; Pharmacopeia, LLC; Neurogen Corporation, CyDex

Influencing Receptor Ligand Binding Mechanisms with ... · Influencing Receptor-Ligand Binding Mechanisms with Multivalent Ligand Architecture Jason E. Gestwicki,† Christopher W

Effect of Dexamethasone on Ciprofibrate-lnduced Cell Proliferation

Protein-Ligand Interactions: “Locks-and-keys”? - NCBS - TIFRcaps.ncbs.res.in/download/mmpli_talks/Protein-Ligand-Interactions.pdf · Protein-Ligand Interactions • The importance

„Tuning“ the Ligand Field by Ligand Replacement

Ligand Pharmaceuticals - Appendix

schiff base ligand

PDZ Ligand Binding-Induced Conformational Coupling …bcz102.ust.hk/publications/2017/2017_JMB_PDZ Ligand... · PDZ Ligand Binding-Induced Conformational Coupling of ... Kowloon,