مدل‌سازی مولکولی و شیمی‌اطلاعات برای پیشبرد توسعهٔ تعدیل‌کننده‌های اهداف اپی‌ژنتیکی: تمرکز بر متیل‌ترانسفرازهای DNA

In light of the emerging field of Epi-informatics, ie, computational methods applied to epigenetic research, molecular docking, and dynamics, pharmacophore and activity landscape modeling and QSAR play a key role in the development of modulators of DNA methyltransferases (DNMTs), one of the major epigenetic target families. The increased chemical information available for modulators of DNMTs has opened up the avenue to explore the epigenetic relevant chemical space (ERCS). Herein, we discuss recent progress on the identification and development of inhibitors of DNMTs as potential epi-drugs and epi-probes that have been driven by molecular modeling and chemoinformatics methods. We also survey advances on the elucidation of their structure-activity relationships and exploration of ERCS. Finally, it is illustrated how computational approaches can be applied to identify modulators of DNMTs in food chemicals. Content: Copyright Page iv Contributors Pages vii-viii Preface Page ix Christo Z. Christov Chapter One - Molecular Modeling and Chemoinformatics to Advance the Development of Modulators of Epigenetic Targets: A Focus on DNA Methyltransferases Pages 1-26 F.D. Prieto-Martínez, A. Peña-Castillo, O. Méndez-Lucio, E. Fernández-de Gortari, J.L. Medina-Franco Chapter Two - Recent Advances in Computational Models for the Study of Protein–Peptide Interactions Pages 27-57 D. Kilburg, E. Gallicchio Chapter Three - Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways Pages 59-80 C. Estarellas, L. Capece, C. Seira, A. Bidon-Chanal, D.A. Estrin, F.J. Luque Chapter Four - Dynamic Reorganization and Enzymatic Remodeling of Type IV Collagen at Cell–Biomaterial Interface Pages 81-104 N.M. Coelho, V. Llopis-Hernández, M. Salmerón-Sánchez, G. Altankov Chapter Five - Cytochromes P450: History, Classes, Catalytic Mechanism, and Industrial Application Pages 105-126 D.J. Cook, J.D. Finnigan, K. Cook, G.W. Black, S.J. Charnock Chapter Six - Understanding the Multifaceted Role of Human Down Syndrome Kinase DYRK1A Pages 127-171 L.J. Kay, T.K. Smulders-Srinivasan, M. Soundararajan Author Index Pages 173-194 Subject Index Pages 195-202 Insights into Enzyme Mechanisms and Functions from Experimental and Computational Methods is the latest volume in the popular Advances in Protein Chemistry and Structural Biology series, an essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. Provides cutting-edge developments in protein chemistry and structural biology Written by authorities in their respective fields Targeted to a wide audience of researchers, specialists, and students