scholarly journals The roles of computer-aided drug synthesis in drug development

2021 ◽  
Author(s):  
Pengfei Jia ◽  
Junping Pei ◽  
Guan Wang ◽  
Xiaoli Pan ◽  
Yumeng Zhu ◽  
...  
Keyword(s):  
Drug Development ◽  
Computer Aided ◽  
Drug Synthesis

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS IN COMPUTER AIDED MOLECULAR DESIGN

2016 ◽  
Vol 78 (9-3) ◽  
Author(s):  
Hentabli Hamza ◽  
Naomie Salim ◽  
Faisal Saeed
Keyword(s):  
Drug Development ◽  
Development Process ◽  
Molecular Design ◽  
Therapeutic Effects ◽  
Drug Development Process ◽  
Quantitative Structure ◽  
Complete Evaluation ◽  
Chemical Examination ◽  
Structure Activity ◽  
Computer Aided

The drug development process requires the complete evaluation and identification of the chosen substance as well as its properties. It involves extensive chemical examination to achieve the best therapeutic effects which demands huge expenditure both in terms of time and money. Computer aided molecular design (CAMD) allows the production of new substances with pre-decided properties. Additionally, in order to illustrate and determine the interrelationship between the chemical structure of a compound and its biological activity, Quantitative Structure Activity Relationship (QSAR) is applied by employing a mathematical model and arranging molecular descriptors. This paper presents review of CAMD and QSAR techniques. The most common chemometric techniques are also emphasized. CAMD and QSAR are considered to be extremely efficient instruments in molecular design and accelerate the initial steps of drug development process. Furthermore, they enhance the effectiveness and reduce the cost of newly developed drugs.  

Conclusion: The Future of Single-Isomer Pharmacology

CNS Spectrums ◽  
2002 ◽  
Vol 7 (S1) ◽  
pp. 55-55 ◽  
Author(s):  
Jerrold F. Rosenbaum
Keyword(s):  
Adverse Effects ◽  
Drug Development ◽  
Chiral Separation ◽  
Transport Systems ◽  
Racemic Mixture ◽  
Single Isomer ◽  
The Future ◽  
Potential Applications ◽  
Drug Synthesis ◽  
Pharmacologically Active

Taken together, the articles gathered in this supplement underscore the major role in drug development that single-isomer science can play—a role that will undoubtedly take on a greater importance in the future. While the chirality of certain pharmacologically active molecules has been recognized for almost a century, it is only in recent years that drug synthesis and chiral separation techniques have advanced far enough to allow meaningful comparisons among enantiomers. Now that these methods are broadly available, the potential applications of single isomer drug development are considerable.Numerous examples from a range of therapeutic areas confirm that single enantiomers can enhance clinical efficacy, reduce adverse effects, cause fewer interactions with other drugs, and minimize response variations among patients by offering more predictable pharmacokinetics and greater selectivity. In some cases, these advantages are simply due to the removal of an inactive enantiomer, but in other cases, a given dose of a single isomer offers greater benefits when administered alone than when administered as the racemic mixture, suggesting that the opposite enantiomer (the distomer) actually has detracting effects. As the papers by Drs. Gal and Hurt explain, the different activities of a pair of enantiomers are usually traceable to stereochemical differences in the way they interact with chiral macromolecules such as enzymes, transport systems, and receptors.

SYNTHESIS OF 1,3-THIAZOLE DERIVATIVES

INDIAN DRUGS ◽  
2021 ◽  
Vol 58 (01) ◽  
pp. 7-19
Author(s):  
Rebaz Omar ◽  
◽  
Pelin Koparir ◽  
Metin Koparir ◽  
Keyword(s):  
Nitrogen Atom ◽  
Drug Design ◽  
Drug Development ◽  
Heterocyclic Compounds ◽  
Biological Activities ◽  
Thiazole Derivatives ◽  
Anti Cancer ◽  
Drug Synthesis ◽  
Anti Oxidant ◽  
Anti Hiv

Many heterocyclic compounds containing nitrogen atom are used in drug development. Thiazole is one of the most important heterocyclic compounds in drug design, which contains sulfur and nitrogen atom. Different site reactions in thiazole compounds extend to new drug synthesis and plays an important role in medicinal chemistry. Thiazole and derivatives are found to possess widely biological activities such as anti-inflammatory, anti-diabetic, anti-microbial, anti-cancer, anti-consulsant, anti-HIV, anti-hypertensive, anti-Alzheimer, anti-oxidant and anthelmintic. The aim of this review is to corroborate procedures which are available for the synthesis 1,3-thiazole derivatives

Insilico Approaches in Anesthetic Drug Development: Computer Aided Drug Designing

Drug Research ◽  
2014 ◽  
Vol 65 (11) ◽  
pp. 587-591 ◽  
Author(s):  
Q.-X. Peng ◽  
X.-H. Guan ◽  
Z.-G. Yi ◽  
Y.-P. Su
Keyword(s):  
Drug Development ◽  
Anesthetic Drug ◽  
Computer Aided ◽  
Drug Designing

Computer-aided methods for 3-D visualization of serial sections and thick biological specimens

1992 ◽  
Vol 50 (2) ◽  
pp. 1060-1061
Author(s):  
Mark Ellisman ◽  
Maryann Martone ◽  
Gabriel Soto ◽  
Eleizer Masliah ◽  
David Hessler ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Three Dimensional ◽  
Neuritic Plaque ◽  
Dimensional Structure ◽  
Data Sets ◽  
Molecular Physiology ◽  
Research Activities ◽  
Computer Aided ◽  
Dimensional Reconstruction

Structurally-oriented biologists examine cells, tissues, organelles and macromolecules in order to gain insight into cellular and molecular physiology by relating structure to function. The understanding of these structures can be greatly enhanced by the use of techniques for the visualization and quantitative analysis of three-dimensional structure. Three projects from current research activities will be presented in order to illustrate both the present capabilities of computer aided techniques as well as their limitations and future possibilities.The first project concerns the three-dimensional reconstruction of the neuritic plaques found in the brains of patients with Alzheimer's disease. We have developed a software package “Synu” for investigation of 3D data sets which has been used in conjunction with laser confocal light microscopy to study the structure of the neuritic plaque. Tissue sections of autopsy samples from patients with Alzheimer's disease were double-labeled for tau, a cytoskeletal marker for abnormal neurites, and synaptophysin, a marker of presynaptic terminals.

Three-Dimensional Subcellular Organization of Hepatocytes in Intact Liver: Simultaneous Visualization of Cytoskeletal and Membrane Markers by Confocal Microscopy

1996 ◽  
Vol 54 ◽  
pp. 288-289
Author(s):  
Greg V. Martin ◽  
Ann L. Hubbard
Keyword(s):  
Three Dimensional ◽  
Integral Membrane Proteins ◽  
Polarized Secretion ◽  
Microscope Images ◽  
Computer Aided ◽  
Intracellular Organelles ◽  
Cytoskeletal Elements ◽  
Simultaneous Visualization

The microtubule (MT) cytoskeleton is necessary for many of the polarized functions of hepatocytes. Among the functions dependent on the MT-based cytoskeleton are polarized secretion of proteins, delivery of endocytosed material to lysosomes, and transcytosis of integral plasma membrane (PM) proteins. Although microtubules have been shown to be crucial to the establishment and maintenance of functional and structural polarization in the hepatocyte, little is known about the architecture of the hepatocyte MT cytoskeleton in vivo, particularly with regard to its relationship to PM domains and membranous organelles. Using an in situ extraction technique that preserves both microtubules and cellular membranes, we have developed a protocol for immunofluorescent co-localization of cytoskeletal elements and integral membrane proteins within 20 µm cryosections of fixed rat liver. Computer-aided 3D reconstruction of multi-spectral confocal microscope images was used to visualize the spatial relationships among the MT cytoskeleton, PM domains and intracellular organelles.

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