Drug-like Properties: Concepts, Structure Design and Methods

Drug-like Properties: Concepts, Structure Design and Methods
Author: Li Di
Publisher: Elsevier
Total Pages: 549
Release: 2010-07-26
Genre: Science
ISBN: 0080557619

Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint

Molecular Recognition in Pharmacology

Molecular Recognition in Pharmacology
Author: Mikhail Darkhovskiy
Publisher: CRC Press
Total Pages: 205
Release: 2023-12-11
Genre: Medical
ISBN: 100099922X

This unique volume traces the behavior of the drug substance, starting from the initial pre-contact stage, and ending with the formation of the complex. Molecular recognition lies in the foundation of every life form and includes many mysteries. Currently, studies on this topic in pharmacology are limited to determining the properties of complexes of medicinal substances (drugs) with specific (complementary) biomolecules: receptors, enzymes, ion channels etc. The results present the mechanisms preventing drugs from such non-specific binding. This direction is very fruitful, although the phenomenon of molecular recognition is far wider. Features Presents the basics of thermodynamics and kinetics of complex formation between ligands and receptors Selected novel therapeutic concepts are tested and validated Provides a review of the pharmacophore approach and drug design methods By its nature, pharmacology is a multi-disciplinary science, hence, disciplinary areas include chemistry, biology and neuroscience Discusses hot topics including 3D structure determination techniques and in silico methods and neural networks The main theme of the book is the consideration of mechanisms created by nature to protect physiologically active substances from being stuck on nonspecific acceptors in the body. The book describes the materials that aid in the development of new medicinal substances. It is intended for researchers, as well as upper-level undergraduate and graduate students interested in the problems of molecular pharmacology and drug design.

Drug Efflux Pumps in Cancer Resistance Pathways: From Molecular Recognition and Characterization to Possible Inhibition Strategies in Chemotherapy

Drug Efflux Pumps in Cancer Resistance Pathways: From Molecular Recognition and Characterization to Possible Inhibition Strategies in Chemotherapy
Author:
Publisher: Academic Press
Total Pages: 394
Release: 2019-11-27
Genre: Business & Economics
ISBN: 0128164344

Drug Efflux Pumps in Cancer Resistance Pathways: From Molecular Recognition and Characterization to Possible Inhibition Strategies in Chemotherapy, Volume Seven, describes the fundamental aspects of efflux pumps of the ATP-binding cassette superfamily in cancer resistance pathways, along with strategies to target and improve chemotherapy efficacy. Pumps of the ATP-binding cassette superfamily (ABCs) regulate the access of drugs to the intracellular space. In this context, the overexpression of ABCs is a well-known mechanism of multidrug resistance in cancer and is associated with therapeutic failure. Cancer types discussed include breast, endocrine, hematologic, gastrointestinal, musculoskeletal, lung, skin and central nervous system cancers. The book is a valuable source for researchers and advanced students in cancer, biology, pharmacology, pharmaceutical sciences, biomaterials and medical/clinical sciences that are interested in accessing a comprehensive compendium on efflux pumps in mechanisms of cancer resistance. Offers comprehensive and detailed descriptions of the basic aspects of efflux pumps in a very schematic and didactic manner Describes the involvement of efflux pumps in cancer resistance in different cancer types Encompasses an updated overview on state-of-the-art approaches that capitalize on their inhibition to improve chemotherapy and overcome resistance

The History of Cyclodextrins

The History of Cyclodextrins
Author: Grégorio Crini
Publisher: Springer Nature
Total Pages: 409
Release: 2020-09-29
Genre: Science
ISBN: 3030493083

This book presents the historical development of Cyclodextrins by scientists who have made outstanding contribution to the field. Cyclodextrins are safe, cage-like molecules that have found major applications in many industrial sectors such as medicine, food, agriculture, environment and chemistry.

Pharmacological Aspects of Molecular Recognition

Pharmacological Aspects of Molecular Recognition
Author: F. S. Dukhovich
Publisher: Nova Publishers
Total Pages: 236
Release: 2005
Genre: Medical
ISBN: 9781594546761

In the monograph, recognition of the receptors by drugs is described as a complex phenomenon that has not been yet entirely understood. The description of molecular structure information necessary to achieve specific receptors without getting lost among huge amounts of non-specific acceptors is present. Various examples of receptor' binding features for narcotic analgetics, neuroleptics, tranquilisators, ligands of acetylcholine receptors are also included. The three stages of drug interaction with acceptors are considered, namely, distant stage, stage of orientation of the molecule on the acceptor, stage of molecule fixation. Kinetics and thermodynamics of these stages as well as factors preventing drug binding to non-specific acceptors are described. Some considerations concerning methods of changing activity and selectivity of drugs are given. Literature information needed for analysis of molecular mechanisms of interactions between drugs and receptors is present.

The Molecular Theory of Gases and Liquids

The Molecular Theory of Gases and Liquids
Author: Joseph O. Hirschfelder
Publisher: John Wiley & Sons
Total Pages: 1283
Release: 1964-01-15
Genre: Science
ISBN: 0471400653

An essential cross-disciplinary reference for molecular interactions Molecular Theory of Gases and Liquids offers a rigorous, comprehensive treatment of molecular characteristics and behaviors in the gaseous and fluid states. A unique cross-disciplinary approach provides useful insight for students of chemistry, chemical engineering, fluid dynamics, and a variety of related fields, with thorough derivations and in-depth explanations throughout. Appropriate for graduate students and working scientists alike, this book details advanced concepts without sacrificing depth of coverage or technical detail.

Beyond the Molecular Frontier

Beyond the Molecular Frontier
Author: National Research Council
Publisher: National Academies Press
Total Pages: 238
Release: 2003-03-19
Genre: Science
ISBN: 0309168392

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Basics of Molecular Recognition

Basics of Molecular Recognition
Author: Dipankar Chatterji
Publisher: CRC Press
Total Pages: 139
Release: 2016-04-05
Genre: Medical
ISBN: 1482219697

Basics of Molecular Recognition explores fundamental recognition principles between monomers or macromolecules that lead to diverse biological functions. Based on the author's longtime courses, the book helps readers understand the structural aspects of macromolecular recognition and stimulates further research on whether molecules similar to DNA o

Supramolecular Chemistry in Water

Supramolecular Chemistry in Water
Author: Stefan Kubik
Publisher: John Wiley & Sons
Total Pages: 586
Release: 2019-09-03
Genre: Science
ISBN: 3527344675

Provides deep insight into the concepts and recent developments in the area of supramolecular chemistry in water Written by experts in their respective field, this comprehensive reference covers various aspects of supramolecular chemistry in water?from fundamental aspects to applications. It provides readers with a basic introduction to the current understanding of the properties of water and how they influence molecular recognition, and examines the different receptor types available in water and the types of substrates that can be bound. It also looks at areas to where they can be applied, such as materials, optical sensing, medicinal imaging, and catalysis. Supramolecular Chemistry in Water offers five major sections that address important topics like water properties, molecular recognition, association and aggregation phenomena, optical detection and imaging, and supramolecular catalysis. It covers chemistry and physical chemistry of water; water-mediated molecular recognition; peptide and protein receptors; nucleotide receptors; carbohydrate receptors; and ion receptors. The book also teaches readers all about coordination compounds; self-assembled polymers and gels; foldamers; vesicles and micelles; and surface-modified nanoparticles. In addition, it provides in-depth information on indicators and optical probes, as well as probes for medical imaging. -Covers, in a timely manner, an emerging area in chemistry that is growing more important every day -Addresses topics such as molecular recognition, aggregation, catalysis, and more -Offers comprehensive coverage of everything from fundamental aspects of supramolecular chemistry in water to its applications -Edited by one of the leading international scientists in the field Supramolecular Chemistry in Water is a one-stop-resource for all polymer chemists, catalytic chemists, biochemists, water chemists, and physical chemists involved in this growing area of research.

Molecular Modeling in Drug Design

Molecular Modeling in Drug Design
Author: Rebecca Wade
Publisher: MDPI
Total Pages: 220
Release: 2019-03-26
Genre: Science
ISBN: 3038976148

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.