Quantitative Structure

Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

The book, which is related to QSAR in sciences, is divided into five main chapters. The first chapter is the Introductory chapter. The second chapter aims to provide an update of the recent advances in the field of rational design of PDE inhibitors. The third chapter includes designing a series of peptidic inhibitors that possessed a substrate transition-state analog and evaluating the structure-activity relationship of the designed inhibitors, based on docking and scoring, using the docking simulation software Molecular Operating Environment. The aim of the forth chapter is to develop structure-property relationships for the qualitative and quantitative prediction of the reverse-phase liquid chromatographic retention times of chlorogenic acids. The final chapter aims to determine the model of interactions between the natural compounds with anti-inflammatory molecular target by molecular docking analysis.

Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

The conference on "Chemical Structure-Biological Activity: Quantitative Approaches" was held in Prague, Czechoslovakia, on June 27-29, 1973. It took place under the auspices of the J .E. PurkynC! Czechoslovak Medical SOciety, the Czechoslovak Chemi cal SOciety, and the International Society of Quantwn Biology (Organizing Commit tee: A. David, Chairman; M. Tichy, Secretary General; K. Bo ek, J. Kopeck ., R. Zahradnik). This volume contains the lectures and communications presented at the conference. There has been an ever increasing interest, especially during the last eight years, in the study of the quantitative relationships between the chemical structure of substan ces and their biological activity (QSAR - quantitative structure-activity relationships). One of the reasons for this increasing interest has been the desire to fmd ways of estimating the quantitative characteristics of a given biological activity as well as to shorten time and reduce the costs of research into optimally active compounds. In contrast to qualitative studies seeking the critical biologically active group, the QSAR approach involves the search for that property, or those properties, which determine the magnitude of the biological effect. Methods of physical chemistry and quantum chemistry appear to be suitable for estimating the quantitative characteristics of the biological activity of different compounds. Forecasting the specific activity of a certain substance by means of theoretical methods is still a matter of future devel opment. One of the basic ideas of QSAR studies is to work with a series of chemical compounds thereby enabling the collection and classification of experimental data."

This reference book, which is the second volume of Targeting Oxidative Stress in Cancer, explores oxidative stress as the potential therapeutic target for cancer therapy. The initial chapters discuss the molecular mechanisms of oxidative stress and its effects on different signaling pathways. Subsequently, the sections examine the impact of redox signaling on tumor cell proliferation and consider the therapeutic potential of dietary phytochemicals and nutraceuticals in reactive oxygen species (ROS)-induced cancer. In turn, it examines the evidence supporting the use of Vitamin C in cancer management, before presenting various synthetic and natural compounds that have therapeutic implications for oxidative stress-induced cancer. It also explores the correlation between non-coding RNA and oxidative stress. Furthermore, the book summarizes the role of stem cells in ROS-induced cancer therapy and reviews the therapeutic applications of nanoparticles to alter redox haemostasis in cancer cells. Lastly, it explores heat-shock proteins, ubiquitin ligases, and probiotics as potential therapeutic agents in ROS-mediated cancer. This book is a useful resource for basic and translational scientists as well as clinicians interested in the field of oxidative stress and cancer therapy. ​

The use of computers in numerical characterization of molecular structures has given chemists fundamentally new information on chemical structures, leading to major developments in physical, analytical, and medicinal chemistry. This book, written by a pioneer in the field, extends and updates research on quantitative structure retention relationships (QSRR) by consolidating and critically reviewing the extensive literature on the subject while providing basic theoretical and practical information required in all investigations involving chromatography, analytical chemistry, biochemistry, and pharmaceutical research. Coverage includes detailed discussions of the general theories and mechanisms of chromatographic separations, prediction of retention coefficients, statistical techniques and formal requirements of QSRR studies, specific applications of chromatographic data, and much more. Also provides several carefully selected figures and tables plus extensive bibliographies.

Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Although the importance of steric fit for receptor-effector 1 interactions was recognized since Emil Fischer proposed his "lock and key" theory, the whole area of steric properties is still in a very 2-4 early stage of development. We have a fairly good idea about el- tronic and hydrophobic parameters, but it is not easy to describe ste­ ric shapes of molecules without a large number of data. There are se­ veral cases of good QSAR's developed for rather large series of mole- 5 cules without steric parameters - for example see papers by Hansch , 6 or Franke , but the state of steric parameters is nevertheless one of the most important drawbacks, especially concerning the ability of en­ compassing, within a single QSAR, molecules of different shapes and stereoisomers. From today's steric parameters, one may mention the 7 Taft parameters E ' which gave good results in organic chemistry, the S 8 10 ra th er cum b ersome way 0 f measurIng · s h ape d'ff I ere h ces 0 f Amoore - and , 11 12 AllInger ,and the L, B -B parameters of Verloop 1 4 The work described here consists of two types of approaches to the steric fit problem. The first approach consists of developing new parameters to describe different characteristics of the molecular shape (i. e. , branching, bulkiness); this is done by means of topological in­ dices.